N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 429907
• 分子式: C30H36FN5O4
• 平均质量: 549.6363432
• 单一同位素质量: 549.27513288
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)CCn1nc(cc1)C)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)CCn1ccc(n1)C)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C30H36FN5O4/c1-20-11-15-36(33-20)16-13-27(37)35(14-12-21-7-9-23(31)10-8-21)19-22-17-24-25(32-30(22)34(2)3)18-26(38-4)29(40-6)28(24)39-5/h7-11,15,17-18H,12-14,16,19H2,1-6H3
• InChIKey: WWEZQGXVFKPUJE-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]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9164302
• LogD (pH = 7.4): 4.0525084
• Log P: 4.155333
• 摩尔折射率: 164.2021 cm^3
• 极化性: 58.98042 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.21
• LOG S: -6.84
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 8