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

• ChemBase编号: 516693
• 分子式: C29H35FN4O4
• 平均质量: 522.6110032
• 单一同位素质量: 522.26423384
• SMILES: c1(c(CN(C(=O)CCC(=O)N(C)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CCC(=O)N(C)C)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C29H35FN4O4/c1-32(2)27(35)10-11-28(36)34(13-12-21-4-7-24(30)8-5-21)20-23-18-22-6-9-25(37-3)19-26(22)31-29(23)33-14-16-38-17-15-33/h4-9,18-19H,10-17,20H2,1-3H3
• InChIKey: HRUXJJZYBJPAIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.76751
• LogD (pH = 7.4): 3.2354393
• Log P: 3.2466297
• 摩尔折射率: 145.1659 cm^3
• 极化性: 56.15695 Å^3
• 极化表面积: 75.21 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: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.12
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9