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

• ChemBase编号: 521394
• 分子式: C32H35N3O4
• 平均质量: 525.638
• 单一同位素质量: 525.26275662
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)c1c(C)cccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1cc2ccc(cc2nc1c1ccccc1C)OC
• InChI: InChI=1S/C32H35N3O4/c1-21-9-4-6-11-26(21)30-24(17-23-13-14-25(39-3)19-29(23)33-30)20-35(15-8-16-38-2)32(37)27-18-22-10-5-7-12-28(22)34-31(27)36/h4,6,9,11,13-14,17-19H,5,7-8,10,12,15-16,20H2,1-3H3,(H,34,36)
• InChIKey: AZNOUJVEDKTBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[7-methoxy-2-(2-methylphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4705505
• LogD (pH = 7.4): 4.4770613
• Log P: 4.4772515
• 摩尔折射率: 153.8705 cm^3
• 极化性: 60.99559 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.12
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 7