N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 599231
• 分子式: C32H33N3O5
• 平均质量: 539.62152
• 单一同位素质量: 539.24202117
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1c(C)cccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C32H33N3O5/c1-20-8-3-5-10-24(20)30-23(14-22-16-28-29(40-19-39-28)17-27(22)33-30)18-35(12-7-13-38-2)32(37)25-15-21-9-4-6-11-26(21)34-31(25)36/h3,5,8,10,14-17H,4,6-7,9,11-13,18-19H2,1-2H3,(H,34,36)
• InChIKey: OTJFEJJPXZGMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.25155
• LogD (pH = 7.4): 4.2579675
• Log P: 4.2581563
• 摩尔折射率: 153.1742 cm^3
• 极化性: 60.91261 Å^3
• 极化表面积: 89.99 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: 6
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.63
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 7