51741195
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
5
5
5
6
6
6
7
7
7
8
8
9
9
9
11
11
12
12
13
14
14
14
15
15
16
16
16
17
18
18
19
20
20
20
21
21
22
22
22
23
23
23
24
24
25
26
26
27
27
27
28
28
29
30
30
31
31
32
33
33
33
10
17
29
13
25
33
7
9
13
10
14
38
8
10
34
11
12
17
35
36
15
20
19
37
21
16
39
40
18
41
22
42
43
24
19
23
44
45
46
47
25
26
27
48
49
51
52
53
28
50
30
31
54
55
56
57
29
58
59
32
60
32
61
62
63
64
65
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
7
5
10
8
34
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
2.866
5.865
6.3301
7.6157
5.4641
3.732
4.5981
4.5981
5.4641
3.732
3.732
5.4641
6.3301
2.866
3.732
2.866
6.1069
4.5981
5.4641
2.866
7.3149
2
4.5981
7.1044
7.9577
7.657
2
7.4791
6.713
8.9425
8.6418
9.2846
8.2585
4.5981
5.1234
4.8702
6.001
4.269
2.2554
2.654
3.1951
3.4766
3.0781
6.001
3.176
2.3291
2.556
1.3894
1.788
7.433
3.9781
4.5981
5.2181
7.2584
2.62
2
1.38
8.0806
6.7563
9.3411
8.8538
9.8951
7.7835
8.657
8.7334
-0.25
2.9863
-1.25
-1.7821
0.25
1.25
-0.25
-1.25
1.25
0.25
-1.75
-1.75
-0.25
1.75
-2.75
2.75
2.016
-3.25
-2.75
-1.25
-0.0764
3.25
-4.25
1.9463
-0.8424
0.8633
4.25
2.8735
3.5163
-0.6687
1.037
0.2709
-2.5481
0.37
1.768
1.0722
-1.44
1.56
1.8577
1.1674
-3.06
2.6423
3.3326
-3.06
-0.7131
-0.94
-1.7869
3.3577
2.6674
1.4205
-4.25
-4.87
-4.25
1.3383
4.25
4.87
4.25
3.0235
4.1348
-1.1437
1.6196
0.3786
-2.9467
-3.0231
-2.1496
8
8
6
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
7
8
8
11
12
15
17
18
21
21
24
25
26
28
30
31
17
29
5
11
12
15
19
18
24
19
25
26
28
30
31
29
32
32
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.04.04
627
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.04.04
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.04.04
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.04.04
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.04.04
00000371F07B380000000000000000000000000000012000000030600000000000000001D000001E00100000000C2CE19806320683C004408802A95290008208002420000888818E0CC80E663684B53B973968E6F61198A98798D9E28EC0000200001800008000040000300000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.04.04
N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-furylmethyl)-2-methoxy-benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.04.04
N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(2-furanylmethyl)-2-methoxybenzamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.04.04
N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.04.04
N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-N-(furan-2-ylmethyl)-2-methoxy-benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.04.04
N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-N-(2-furfuryl)-2-methoxy-benzamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
InChI=1S/C27H32N2O4/c1-5-6-15-28-26(30)25(22-14-13-19(2)17-20(22)3)29(18-21-10-9-16-33-21)27(31)23-11-7-8-12-24(23)32-4/h7-14,16-17,25H,5-6,15,18H2,1-4H3,(H,28,30)/t25-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
QDVARIBYKMPUHF-RUZDIDTESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.04.04
5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
448.236208
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
C27H32N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
448.55398
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.04.04
CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3=CC=CC=C3OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.04.04
CCCCNC(=O)[C@@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3=CC=CC=C3OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.04.04
71.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
448.236208
33
1
1
0
0
0
0
0
1
2