N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 717398
• 分子式: C31H32ClN3O3
• 平均质量: 530.05708
• 单一同位素质量: 529.21321958
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)C)c1cc(Cl)ccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C31H32ClN3O3/c1-20-11-12-22-16-24(29(33-28(22)15-20)23-8-5-9-25(32)17-23)19-35(13-6-14-38-2)31(37)26-18-21-7-3-4-10-27(21)34-30(26)36/h5,8-9,11-12,15-18H,3-4,6-7,10,13-14,19H2,1-2H3,(H,34,36)
• InChIKey: VPTLEAATNQMAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-methyl-3-quinolinyl]methyl}-N-(3-methoxypropyl)-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.96338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.237355
• LogD (pH = 7.4): 5.238842
• Log P: 5.2389674
• 摩尔折射率: 152.2121 cm^3
• 极化性: 60.326683 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.51
• LOG S: -7.15
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7