2-(2,5-dimethoxyphenyl)-N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 366714
• 分子式: C30H32FN3O4
• 平均质量: 517.5911832
• 单一同位素质量: 517.23768474
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)Cc1c(ccc(c1)OC)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cc1cc(OC)ccc1OC)Cc1cc2ccc(cc2nc1N(C)C)F
• InChI: InChI=1S/C30H32FN3O4/c1-33(2)30-23(14-21-8-9-24(31)17-27(21)32-30)19-34(18-20-6-10-25(36-3)11-7-20)29(35)16-22-15-26(37-4)12-13-28(22)38-5/h6-15,17H,16,18-19H2,1-5H3
• InChIKey: YWIKBRFTSXTQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-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): 5.109553
• LogD (pH = 7.4): 5.228439
• Log P: 5.230194
• 摩尔折射率: 146.4758 cm^3
• 极化性: 56.712257 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: 5.23
• LOG S: -5.33
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6