N-[2-(4-fluorophenyl)ethyl]-2,3-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 737803
• 分子式: C32H34FN3O5
• 平均质量: 559.6278632
• 单一同位素质量: 559.24824942
• SMILES: c1(c(CN(C(=O)c2c(c(OC)ccc2)OC)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)OC)CCc1ccc(cc1)F
• InChI: InChI=1S/C32H34FN3O5/c1-38-26-12-9-23-19-24(31(34-28(23)20-26)35-15-17-41-18-16-35)21-36(14-13-22-7-10-25(33)11-8-22)32(37)27-5-4-6-29(39-2)30(27)40-3/h4-12,19-20H,13-18,21H2,1-3H3
• InChIKey: QJZYSDUWWGPAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2,3-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2,3-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}benzamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2,3-dimethoxy-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.8411202
• LogD (pH = 7.4): 5.309001
• Log P: 5.3201895
• 摩尔折射率: 156.2539 cm^3
• 极化性: 60.152294 Å^3
• 极化表面积: 73.36 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: 5.87
• LOG S: -5.77
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7