46948697
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255
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5.5443
4.5981
5.4641
2.866
7.1441
4.5981
4.5981
5.5443
3.732
3.732
6.1279
5.855
2.866
2.866
3.732
2.866
5.1871
6.8335
3.732
3.732
2
2.866
5.4978
2
4.5981
6.4763
4.5981
3.732
6.7479
2.3291
2.3291
2.3291
4.5804
7.2475
4.269
1.4631
2.866
1.4631
5.0837
6.6689
5.2181
4.5981
3.9781
-0.6171
1.0782
3.5782
1.0782
-4.3338
-1.9218
-0.9219
-2.2266
-0.4219
-2.4218
-1.4218
-3.1771
-0.9219
-1.9218
0.5781
2.0782
-3.9214
-3.3833
2.5782
3.5782
2.5782
4.0782
-4.8719
3.5782
4.0782
-5.0782
5.0782
-3.0418
-1.4218
-0.6119
-2.2318
0.7681
-3.7936
-2.9219
2.2682
2.2682
4.6982
3.8882
-5.3334
-5.6675
5.0782
5.6982
5.0782
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0
Compound
Canonicalized
5
2010.09.21
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
552
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B30000000000000000000000000000001200000003C608000000000004801FC00001E00100000000C0CE19A063EC6D2C81440A802BD77D40082882035222008D8213C6CD80C26FECCB59B863968E6F411C8E987BCD9F28E80000240000800000000048000100000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(3-acetylphenyl)-3-(3-pyridyl)benzofuran-7-carboxamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(3-acetylphenyl)-3-(3-pyridinyl)-7-benzofurancarboxamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(3-acetylphenyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(3-ethanoylphenyl)-3-pyridin-3-yl-1-benzofuran-7-carboxamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(3-acetylphenyl)-3-(3-pyridyl)benzofuran-7-carboxamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C22H16N2O3/c1-14(25)15-5-2-7-17(11-15)24-22(26)19-9-3-8-18-20(13-27-21(18)19)16-6-4-10-23-12-16/h2-13H,1H3,(H,24,26)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
NNMHIAXSBVDKSB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
356.116092
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C22H16N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
356.37404
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
72.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
356.116092
27
0
0
0
0
0
0
0
1
4