2812356
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3.4767
3.3016
5.4078
4.9078
5.0372
6.2738
2.8097
6.5312
6.3087
5.9078
4.5068
4.2843
5.4078
4.4739
4.5417
4.6033
4.5417
6.2738
5.4078
5.1666
3.6061
3.6757
4.7327
3.1722
3.7355
3.865
3.4311
3.9944
2.4339
3.5605
2
2.5633
7.0898
6.9178
6.4467
6.9287
6.4664
5.7698
3.8868
4.3688
3.8977
3.7257
5.6554
4.0048
6.8107
5.4078
5.7849
3.2568
5.082
2.554
4.3088
4.3684
4.6127
2.0846
3.9098
1.3817
2.2943
-0.8591
3.4963
-4.0254
-1.8348
-0.1076
-5.5254
-4.5254
-2.6166
-3.5916
-1.8348
-3.5916
-2.6166
-5.0254
-0.9338
-5.5254
0.7934
-6.5254
-6.5254
-7.0254
1.6196
0.8681
-5.0254
2.5206
1.7691
2.5953
4.3225
5.2235
6.0497
5.2982
6.9507
6.1992
7.0254
-2.8856
-2.1319
-4.196
-3.5916
-1.5658
-1.2303
-3.5916
-4.196
-2.1319
-2.8856
-0.1539
-6.8354
-6.8354
-7.6454
1.5733
0.3558
3.0329
1.8154
3.8896
4.6844
6.0034
4.786
7.463
6.2455
7.584
8
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
636
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000000000000000000000000000000000000003C608000058000000001D000001E00100000000C0CE19A063DF693C81400B80636677400A2882931222009D8203E6C988CE6E2C4F99B963828ECD613C8E82FB0C0200E00400000000000000080000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(4-benzyloxyphenyl)-4-(3-cyano-2-pyridyl)-1,4-diazepane-1-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(3-cyano-2-pyridinyl)-N-(4-phenylmethoxyphenyl)-1,4-diazepane-1-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(3-cyanopyridin-2-yl)-N-(4-phenylmethoxyphenyl)-1,4-diazepane-1-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(3-cyanopyridin-2-yl)-N-(4-phenylmethoxyphenyl)-1,4-diazepane-1-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(4-benzoxyphenyl)-4-(3-cyano-2-pyridyl)-1,4-diazepane-1-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C25H25N5O2/c26-18-21-8-4-13-27-24(21)29-14-5-15-30(17-16-29)25(31)28-22-9-11-23(12-10-22)32-19-20-6-2-1-3-7-20/h1-4,6-13H,5,14-17,19H2,(H,28,31)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MLZSFSOSEMZUJD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
427.200825
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C25H25N5O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
427.4983
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CN(CCN(C1)C(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)C4=C(C=CC=N4)C#N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CN(CCN(C1)C(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)C4=C(C=CC=N4)C#N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
81.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
427.200825
32
0
0
0
0
0
0
0
1
2