60059963
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5.4641
10.2976
12.592
7.6727
8.0622
8.9619
9.592
9.0084
9.0084
8.0622
10.592
9.3191
11.092
7.1962
7.1962
10.2976
9.3191
6.3301
6.3301
12.092
10.6082
10.9654
8.6512
11.5867
11.9439
4.5981
12.2546
3.732
3.732
2.866
2.866
2
2
11.1746
10.4843
9.2985
8.7052
10.5094
11.1997
7.1962
7.1962
5.7932
12.6746
11.9843
10.1942
10.7728
11.7793
12.358
4.9966
4.1996
12.8613
13.212
8.5478
9.5686
4.269
2.866
2.866
1.4631
1.4631
-0.6033
-1.5648
-1.3354
-1.8967
0.8967
-3.0534
0.3967
1.2014
-0.4081
-0.1033
0.3967
2.1519
-0.4694
1.3967
-0.6033
2.3581
-1.3586
-0.1033
0.8967
-0.4694
3.3087
1.6138
-2.1029
3.5149
1.82
-0.1033
2.7706
-0.6033
-1.6033
-0.1033
-2.1033
-0.6033
-1.6033
0.6087
1.0072
2.7716
2.2393
-0.6814
-1.0799
2.0167
-1.2233
1.2067
-0.2573
0.1412
3.7701
1.0245
4.1042
1.3586
0.3716
0.3716
2.8984
-1.3354
-3.5149
-3.1813
-1.9133
0.5167
-2.7233
-0.2933
-1.9133
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
644
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B38000000000000000000000000000001600000003C608000000000005801F400001E00100800000C0CE19E063CC6B34C1E00A803B577540082882035222008D821BE6CD80C367AC4B59B8679A8E6C019C8E9479CDDF3DE80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3-benzyl-7-benzyloxy-2-(3-hydroxypropyl)indolizin-1-yl]-2-oxo-acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(3-hydroxypropyl)-7-phenylmethoxy-3-(phenylmethyl)-1-indolizinyl]-2-oxoacetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3-benzyl-2-(3-hydroxypropyl)-7-phenylmethoxyindolizin-1-yl]-2-oxoacetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-oxidanylidene-2-[2-(3-oxidanylpropyl)-7-phenylmethoxy-3-(phenylmethyl)indolizin-1-yl]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[7-benzoxy-3-benzyl-2-(3-hydroxypropyl)indolizin-1-yl]-2-keto-acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H26N2O4/c28-27(32)26(31)25-22(12-7-15-30)23(16-19-8-3-1-4-9-19)29-14-13-21(17-24(25)29)33-18-20-10-5-2-6-11-20/h1-6,8-11,13-14,17,30H,7,12,15-16,18H2,(H2,28,32)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YHAYVXCXDXUEPC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
442.189257
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H26N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
442.50634
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)CC2=C(C(=C3N2C=CC(=C3)OCC4=CC=CC=C4)C(=O)C(=O)N)CCCO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)CC2=C(C(=C3N2C=CC(=C3)OCC4=CC=CC=C4)C(=O)C(=O)N)CCCO
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
94
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
442.189257
33
0
0
0
0
0
0
0
1
2