N,1-dimethyl-2-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 612931
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2n(c1=O)C)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H22N4O3/c1-24(12-18-22-16-9-5-4-8-14(16)19(26)23-18)20(27)15-11-13-7-3-6-10-17(13)25(2)21(15)28/h4-5,8-9,11H,3,6-7,10,12H2,1-2H3,(H,22,23,26)
• InChIKey: LIZAJHUZEBDFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-2-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N,1-dimethyl-2-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N,1-dimethyl-2-oxo-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.6487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8912879
• LogD (pH = 7.4): 0.88964736
• Log P: 0.8917592
• 摩尔折射率: 108.8866 cm^3
• 极化性: 39.4187 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.9
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3