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

• ChemBase编号: 613137
• 分子式: C28H30FN3O5
• 平均质量: 507.5533032
• 单一同位素质量: 507.2169493
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)c1occc1)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1ccco1)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C28H30FN3O5/c1-31(2)27-19(15-21-22(30-27)16-24(34-3)26(36-5)25(21)35-4)17-32(28(33)23-7-6-14-37-23)13-12-18-8-10-20(29)11-9-18/h6-11,14-16H,12-13,17H2,1-5H3
• InChIKey: PBIYYLFQRJAIJH-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]furan-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]furan-2-carboxamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-furamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3611724
• LogD (pH = 7.4): 4.496144
• Log P: 4.5989366
• 摩尔折射率: 139.5703 cm^3
• 极化性: 53.391426 Å^3
• 极化表面积: 77.27 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: 0
• Log P: 5.35
• LOG S: -5.89
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6