53377440
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35
8
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1
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9
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32
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34
9
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13
15
33
17
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35
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38
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5
255
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2
5.4071
2.5158
2.866
3.917
3.7891
4.5981
3.736
3.3292
3.1482
4.7305
3.5103
4.0981
4.5981
5.0981
3.732
3.732
2.866
4.5981
2.866
4.5981
3.732
3.1194
2.8152
2.8986
4.7953
3.6498
2.7838
2.6466
5.3471
4.6657
4.5336
5.4625
5.135
5.135
2.3291
5.135
3.732
-3.1465
-0.0587
1.5968
-1.6465
2.6149
-0.0587
-1.6465
4.3375
3.4239
5.1465
4.442
1.7014
0.8924
-0.6465
0.8924
-3.1465
-2.1465
-3.6465
-3.6465
-4.6465
-4.6465
-5.1465
4.2727
3.7706
2.9779
3.8254
5.5109
5.6481
4.7821
4.5068
5.0586
2.6797
1.3939
-1.9565
-3.3365
-4.9565
-4.9565
-5.7665
8
8
8
8
8
8
8
8
8
8
8
2
2
6
6
13
16
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21
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22
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
406
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E073300000100000000000000000000000016000000030000000000000000001C000001E0050000001AD08E19E06339492C81440A8032D72F4048288292F62240988819D24E98E603E8C9D319D21686AB722988BB71888008E00000000000080000000000000010000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(2-bromobenzoyl)amino]-N-isobutyl-oxazole-4-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[(2-bromophenyl)-oxomethyl]amino]-N-(2-methylpropyl)-4-oxazolecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(2-bromobenzoyl)amino]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(2-bromophenyl)carbonylamino]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(2-bromobenzoyl)amino]-N-isobutyl-oxazole-4-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C15H16BrN3O3/c1-9(2)7-17-14(21)12-8-22-15(18-12)19-13(20)10-5-3-4-6-11(10)16/h3-6,8-9H,7H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
WSHVOKKTODFCBQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
365.037503
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C15H16BrN3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
366.20984
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CNC(=O)C1=COC(=N1)NC(=O)C2=CC=CC=C2Br
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CNC(=O)C1=COC(=N1)NC(=O)C2=CC=CC=C2Br
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
84.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
365.037503
22
0
0
0
0
0
0
0
1
6