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

• ChemBase编号: 795462
• 分子式: C26H32FN3O4
• 平均质量: 469.5483832
• 单一同位素质量: 469.23768474
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)CC)CCc1ccc(F)cc1
• Canonical SMILES: CCC(=O)N(Cc1cc2c(nc1N(C)C)cc(c(c2OC)OC)OC)CCc1ccc(cc1)F
• InChI: InChI=1S/C26H32FN3O4/c1-7-23(31)30(13-12-17-8-10-19(27)11-9-17)16-18-14-20-21(28-26(18)29(2)3)15-22(32-4)25(34-6)24(20)33-5/h8-11,14-15H,7,12-13,16H2,1-6H3
• InChIKey: BZXZCZNHPWCZMW-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]propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]propanamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.147223
• LogD (pH = 7.4): 4.28224
• Log P: 4.3850513
• 摩尔折射率: 131.1358 cm^3
• 极化性: 50.81161 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.75
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5