70698665
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3.732
4.5981
10.0302
8.0622
5.4641
7.5622
2.866
7.1962
8.0622
6.3301
2
2.366
3.366
8.8712
7.1962
8.9282
4.5981
7.2532
8.9282
8.0622
9.8222
8.5622
10.5654
10.3575
11.5165
11.1006
12.2596
12.0517
6.7287
5.9316
2.31
3.903
3.676
1.4631
1.69
1.8291
2.056
2.903
2.8291
9.4651
6.6592
5.4641
6.6635
9.4651
8.0622
8.9266
9.7678
11.6454
10.9717
12.8493
12.5124
-1.2976
0.2024
-0.497
0.2024
-1.2976
1.7412
-0.7976
-1.2976
-0.7976
-0.7976
-0.2976
-1.6636
0.0684
0.7902
-2.2976
-1.2976
-0.7976
0.7902
-2.2976
-2.7976
0.4812
1.7412
1.1503
2.1285
0.8413
2.7976
1.5104
2.4886
-0.3226
-0.3226
0.2393
-0.2416
0.6054
0.0124
-0.8345
-1.3536
-2.2005
-1.9736
0.3784
-0.9876
-2.6076
-1.9176
0.5986
-2.6076
-3.4176
2.2428
2.32
0.2348
3.404
1.3188
2.9034
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
540
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B300000000000000000000000000000016000000030600000000000000001D000001E00100000000C4CC19E043FD897CC1400A803B4777C0082802D3712A009D881B874C988687AC0DDB19C2188688602C8C9E71888808E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
tert-butyl N-[[2-(5-benzoylimidazol-1-yl)phenyl]methyl]carbamate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[[2-(5-benzoyl-1-imidazolyl)phenyl]methyl]carbamic acid tert-butyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
tert-butyl N-[[2-(5-benzoylimidazol-1-yl)phenyl]methyl]carbamate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
tert-butyl N-[[2-[5-(phenylcarbonyl)imidazol-1-yl]phenyl]methyl]carbamate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[2-(5-benzoylimidazol-1-yl)benzyl]carbamic acid tert-butyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H23N3O3/c1-22(2,3)28-21(27)24-13-17-11-7-8-12-18(17)25-15-23-14-19(25)20(26)16-9-5-4-6-10-16/h4-12,14-15H,13H2,1-3H3,(H,24,27)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
HJTOXHATQRPKEU-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
377.173942
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H23N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
377.43632
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)OC(=O)NCC1=CC=CC=C1N2C=NC=C2C(=O)C3=CC=CC=C3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)OC(=O)NCC1=CC=CC=C1N2C=NC=C2C(=O)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
73.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
377.173942
28
0
0
0
0
0
0
0
1
2