4345125
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
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
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
4
5
5
5
6
6
6
7
7
7
8
8
9
10
11
11
11
12
12
12
13
13
14
14
15
15
15
16
16
17
19
19
20
21
21
22
22
23
23
24
24
24
25
26
26
26
27
28
28
29
29
30
9
27
30
18
6
9
11
10
18
40
7
31
32
8
33
34
13
14
10
21
35
36
37
17
18
19
22
38
23
39
16
17
24
20
26
41
20
42
43
27
44
25
45
25
46
47
48
49
53
50
51
52
28
29
54
30
55
56
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
10
5
9
21
27
44
3
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
5.4641
2.923
2.866
6.3301
4.5981
7.1962
8.0622
8.9282
5.4641
4.5981
6.3301
3.732
9.7942
8.9282
2.866
3.732
2.866
3.732
4.5981
4.5981
3.732
10.6603
9.7942
2
10.6603
3.732
3.732
4.5411
4.232
3.232
7.5947
6.7976
7.6636
8.4607
5.7101
6.3301
6.9501
9.7942
8.3913
5.135
2.3291
5.135
5.135
3.1951
11.1972
9.7942
1.69
1.4631
2.31
3.112
3.732
4.352
11.1972
5.1307
4.5965
2.8676
2.7306
3.3184
0.2306
1.2306
0.2306
1.7306
1.2306
1.7306
1.7306
1.2306
0.2306
-1.2694
1.2306
2.7306
-2.7694
-3.2694
-1.7694
-0.2694
-1.7694
-2.7694
1.7306
1.7306
3.2306
-3.2694
2.7306
-4.2694
2.7306
3.3184
4.2694
4.2694
2.2055
2.2055
0.7556
0.7556
0.2306
-0.3894
0.2306
0.6106
3.0406
-0.0794
-1.4594
-1.4594
-3.0794
1.4206
1.4206
3.8506
-2.7325
-3.5794
-3.8064
-4.2694
-4.8894
-4.2694
3.0406
3.1268
4.771
4.771
8
8
8
8
1
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
8
8
10
12
12
13
14
15
15
16
19
22
23
27
28
29
27
30
13
14
21
17
19
22
23
16
17
20
20
25
25
28
29
30
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
612
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B300000000000000000000000000000012000000030600000000000000001D000001E00100000000C0CE19806320483C004408802AD52D0008208002422000888018E0CC80C663284B53B963928E4C61188A9C79888C08EC0000200001000008000040000200000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-(2-furyl)-1-[methyl(2-phenylethyl)carbamoyl]vinyl]-3,4-dimethyl-benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[1-(2-furanyl)-3-[methyl(2-phenylethyl)amino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[1-(furan-2-yl)-3-[methyl(2-phenylethyl)amino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[1-(furan-2-yl)-3-[methyl(2-phenylethyl)amino]-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-(2-furyl)-1-[methyl(phenethyl)carbamoyl]vinyl]-3,4-dimethyl-benzamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C25H26N2O3/c1-18-11-12-21(16-19(18)2)24(28)26-23(17-22-10-7-15-30-22)25(29)27(3)14-13-20-8-5-4-6-9-20/h4-12,15-17H,13-14H2,1-3H3,(H,26,28)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LADQGCQASMPPEJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
402.194343
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C25H26N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
402.48554
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N(C)CCC3=CC=CC=C3)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N(C)CCC3=CC=CC=C3)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
62.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
402.194343
30
0
0
0
1
0
1
0
1
5