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

• ChemBase编号: 667751
• 分子式: C28H31N3O4S
• 平均质量: 505.62844
• 单一同位素质量: 505.20352749
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)Cc1cscc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cc1cscc1)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C28H31N3O4S/c1-30(2)28-21(15-23-24(34-4)10-11-25(35-5)27(23)29-28)17-31(26(32)14-20-12-13-36-18-20)16-19-6-8-22(33-3)9-7-19/h6-13,15,18H,14,16-17H2,1-5H3
• InChIKey: WRTAMESNHDWURZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8402414
• LogD (pH = 7.4): 4.8675737
• Log P: 4.867934
• 摩尔折射率: 143.3652 cm^3
• 极化性: 55.719624 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: 5.24
• LOG S: -5.5
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6