N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 825827
• 分子式: C33H37FN4O5
• 平均质量: 588.6690832
• 单一同位素质量: 588.27479852
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1cc3CCCCc3[nH]c1=O)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C33H37FN4O5/c1-37(2)31-22(17-24-27(35-31)18-28(41-3)30(43-5)29(24)42-4)19-38(15-14-20-10-12-23(34)13-11-20)33(40)25-16-21-8-6-7-9-26(21)36-32(25)39/h10-13,16-18H,6-9,14-15,19H2,1-5H3,(H,36,39)
• InChIKey: ZIMCUTPMRAZHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963408
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.2229939
• LogD (pH = 7.4): 4.357866
• Log P: 4.4607654
• 摩尔折射率: 165.4087 cm^3
• 极化性: 62.9778 Å^3
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.53
• LOG S: -7.33
• 极化表面积: 96.99 Å^2
• 可自由旋转的化学键: 6