N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 449064
• 分子式: C29H32N4O5
• 平均质量: 516.58818
• 单一同位素质量: 516.23727014
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N(C)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cc3CCCCc3[nH]c1=O)Cc1ccco1)c(n2)N(C)C)OC
• InChI: InChI=1S/C29H32N4O5/c1-32(2)27-19(15-21-24(36-3)11-12-25(37-4)26(21)31-27)16-33(17-20-9-7-13-38-20)29(35)22-14-18-8-5-6-10-23(18)30-28(22)34/h7,9,11-15H,5-6,8,10,16-17H2,1-4H3,(H,30,34)
• InChIKey: USULQCQJDWPKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2196312
• LogD (pH = 7.4): 3.2468548
• Log P: 3.24732
• 摩尔折射率: 146.365 cm^3
• 极化性: 55.82939 Å^3
• 极化表面积: 97.14 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: 4.04
• LOG S: -5.23
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 5