53346484
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2
4.9568
5.8228
6.6888
4.0908
6.6888
5.8228
3.2247
2.2588
2.9659
4.0908
3.2247
4.0908
6.6888
5.8228
2.3587
3.7247
2.7247
7.5549
4.0908
4.9568
5.8228
7.5549
4.9568
4.9568
5.8228
4.9568
6.6888
4.9568
4.9568
8.4488
8.4488
5.8228
4.0908
5.8228
4.0908
9.3549
9.3549
3.1438
3.5648
2.8055
1.66
2.4193
4.7014
4.3028
3.5538
6.9009
7.2994
3.1878
4.0347
4.2617
3.2617
2.4147
2.1878
2.0487
1.8218
2.6687
3.5538
4.9568
4.3462
4.7447
4.9568
6.3598
8.4416
8.4416
6.3598
3.5538
6.3598
3.5538
9.8906
9.8906
6.1572
-2.55
3.95
0.45
3.95
-2.55
-1.05
5.45
5.1912
6.416
4.95
-5.55
-5.05
-3.55
-4.05
-6.05
-6.416
-4.6839
-2.05
-4.05
-5.55
-2.05
-1.05
-0.55
-3.55
-5.05
3.45
-0.55
0.45
2.45
-2.5846
-0.5153
0.95
0.95
1.95
1.95
-2.0708
-1.0291
4.8354
6.5764
7.0148
5.0308
4.5924
4.8424
5.5327
3.64
-4.1326
-3.4423
-6.726
-6.9529
-6.106
-4.3739
-4.147
-4.9939
-5.513
-6.36
-6.5869
-3.74
-6.17
-0.4423
-1.1326
-2.93
-5.36
-3.2046
0.1047
0.64
0.64
2.26
2.26
-2.3828
-0.7171
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
850
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B38000000000000000000000000004800000000003C60C1000000000000B15000001E00100000000F08E1980633C083C004008802255250008200002502000888810864C888203AC0D5918421886A9722C8C9E71888C08FC0000000000200008000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxo-quinazolin-3-yl]methyl]-N-(oxetan-3-ylmethyl)benzamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]methyl]-N-(3-oxetanylmethyl)benzamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(oxetan-3-ylmethyl)benzamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[1-[(4-tert-butylphenyl)methyl]-2,4-bis(oxidanylidene)quinazolin-3-yl]methyl]-N-(oxetan-3-ylmethyl)benzamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[1-(4-tert-butylbenzyl)-2,4-diketo-quinazolin-3-yl]methyl]-N-(oxetan-3-ylmethyl)benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C31H33N3O4/c1-31(2,3)25-14-10-22(11-15-25)17-33-27-7-5-4-6-26(27)29(36)34(30(33)37)18-21-8-12-24(13-9-21)28(35)32-16-23-19-38-20-23/h4-15,23H,16-20H2,1-3H3,(H,32,35)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
HOZCHBVFHZXGRW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
511.247107
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C31H33N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
511.61142
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCC5COC5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCC5COC5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
79
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
511.247107
38
0
0
0
0
0
0
0
1
2