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

• ChemBase编号: 383539
• 分子式: C32H37N3O4S
• 平均质量: 559.71888
• 单一同位素质量: 559.25047768
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CCN(C)C)cc2c1cc(SC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CN(C(=O)Cc1cc(OC)ccc1OC)CCN(C)C
• InChI: InChI=1S/C32H37N3O4S/c1-34(2)15-16-35(31(36)19-24-18-27(38-4)12-14-30(24)39-5)21-25-17-23-9-13-28(40-6)20-29(23)33-32(25)22-7-10-26(37-3)11-8-22/h7-14,17-18,20H,15-16,19,21H2,1-6H3
• InChIKey: JGCKIYSWPZNGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4836993
• LogD (pH = 7.4): 4.241564
• Log P: 5.340455
• 摩尔折射率: 162.4469 cm^3
• 极化性: 65.59746 Å^3
• 极化表面积: 64.13 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: 6
• 质子供体: 0
• Log P: 5.52
• LOG S: -4.35
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7