ethyl 3,5-dimethyl-4-{methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]carbamoyl}-1H-pyrrole-2-carboxylate

• ChemBase编号: 582886
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C20H22N4O4/c1-5-28-20(27)17-11(2)16(12(3)21-17)19(26)24(4)10-15-22-14-9-7-6-8-13(14)18(25)23-15/h6-9,21H,5,10H2,1-4H3,(H,22,23,25)
• InChIKey: TXPOAZVVTJFNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-{methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]carbamoyl}-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-{methyl[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl}-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-({methyl[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]amino}carbonyl)-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.635946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8187643
• LogD (pH = 7.4): 1.816976
• Log P: 1.8191606
• 摩尔折射率: 107.3617 cm^3
• 极化性: 38.656197 Å^3
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.5
• 极化表面积: 108.15 Å^2
• 可自由旋转的化学键: 6