N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide

• ChemBase编号: 435628
• 分子式: C28H34FN3O4
• 平均质量: 495.5856632
• 单一同位素质量: 495.2533348
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)CCC=C)CCc1ccc(F)cc1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2c(nc1N(C)C)cc(c(c2OC)OC)OC)CCc1ccc(cc1)F
• InChI: InChI=1S/C28H34FN3O4/c1-7-8-9-25(33)32(15-14-19-10-12-21(29)13-11-19)18-20-16-22-23(30-28(20)31(2)3)17-24(34-4)27(36-6)26(22)35-5/h7,10-13,16-17H,1,8-9,14-15,18H2,2-6H3
• InChIKey: XPPMKQPBDIIMIR-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]pent-4-enamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-4-pentenamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7323723
• LogD (pH = 7.4): 4.867389
• Log P: 4.9702005
• 摩尔折射率: 140.3819 cm^3
• 极化性: 54.250538 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.45
• LOG S: -5.48
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8