N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 448939
• 分子式: C30H32FN3O4
• 平均质量: 517.5911832
• 单一同位素质量: 517.23768474
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)Cc1ccc(F)cc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cc1ccc(cc1)F)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C30H32FN3O4/c1-33(2)30-22(17-25-26(37-4)14-15-27(38-5)29(25)32-30)19-34(18-21-8-12-24(36-3)13-9-21)28(35)16-20-6-10-23(31)11-7-20/h6-15,17H,16,18-19H2,1-5H3
• InChIKey: LWJWBERXAZDSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-2-(4-fluorophenyl)-N-(4-methoxybenzyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.2025013
• LogD (pH = 7.4): 5.229834
• Log P: 5.230194
• 摩尔折射率: 146.4758 cm^3
• 极化性: 56.71995 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.74
• LOG S: -6.06
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6