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

• ChemBase编号: 627856
• 分子式: C25H30FN3O4
• 平均质量: 455.5218032
• 单一同位素质量: 455.22203468
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)C)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)C)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C25H30FN3O4/c1-16(30)29(12-11-17-7-9-19(26)10-8-17)15-18-13-20-21(27-25(18)28(2)3)14-22(31-4)24(33-6)23(20)32-5/h7-10,13-14H,11-12,15H2,1-6H3
• InChIKey: LHCBWBNENVANLY-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]acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4466863
• LogD (pH = 7.4): 3.581704
• Log P: 3.6845155
• 摩尔折射率: 126.5089 cm^3
• 极化性: 48.971844 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.74
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5