46948162
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255
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5.5443
4.5981
5.4641
5.8578
2.866
6.8083
4.5981
5.5443
4.5981
3.732
5.855
3.732
6.1279
2.866
2.866
5.2686
3.732
6.8066
2.866
3.732
5.5504
3.732
2
2.866
2
4.5981
4.5981
3.732
6.7479
2.3291
2.3291
4.6486
7.3075
2.3291
4.269
4.9604
5.3598
6.1404
1.4631
2.866
1.4631
5.2181
4.5981
3.9781
-0.2828
1.4124
3.9124
-4.4608
1.4124
-4.1502
-1.5876
-1.8923
-0.5876
-0.0876
-2.8428
-2.0876
-1.0876
-0.5876
-1.5876
-3.6528
0.9124
-3.1502
2.4124
2.9124
-5.4124
3.9124
2.9124
4.4124
3.9124
4.4124
5.4124
-2.7076
-1.0876
-0.2776
-1.8976
-3.6539
-2.7849
1.1024
2.6024
-5.2219
-6.0024
-5.603
2.6024
5.0324
4.2224
5.4124
6.0324
5.4124
8
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1
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9
13
6
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8
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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
569
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
00000371E07B300000000000000000000000000000016240000030600000000000004801FC00001E00180000000C0CE19A063EC6D2C80440AA02BD77D400920C0035A20018D8212C6CD80C26BECCF5DB86BD68E6FC11C8E987BCD9F28E80000240000800000000048000100000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(3-acetylphenyl)-3-(1-methylpyrazol-4-yl)benzofuran-7-carboxamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(3-acetylphenyl)-3-(1-methyl-4-pyrazolyl)-7-benzofurancarboxamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(3-acetylphenyl)-3-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(3-ethanoylphenyl)-3-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(3-acetylphenyl)-3-(1-methylpyrazol-4-yl)benzofuran-7-carboxamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H17N3O3/c1-13(25)14-5-3-6-16(9-14)23-21(26)18-8-4-7-17-19(12-27-20(17)18)15-10-22-24(2)11-15/h3-12H,1-2H3,(H,23,26)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
RWTOHTYZZBOZHY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
359.126991
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H17N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
359.37798
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(N=C4)C
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(N=C4)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
77.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
359.126991
27
0
0
0
0
0
0
0
1
4