N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 360922
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1scnc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cncs1)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C26H28N4O4S/c1-29(2)25-18(12-20-21(33-4)10-11-22(34-5)24(20)28-25)15-30(26(31)23-13-27-16-35-23)14-17-6-8-19(32-3)9-7-17/h6-13,16H,14-15H2,1-5H3
• InChIKey: DTGNAYQWVPRZLG-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]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.8708668
• LogD (pH = 7.4): 3.8981988
• Log P: 3.8985589
• 摩尔折射率: 137.2005 cm^3
• 极化性: 52.80978 Å^3
• 极化表面积: 77.02 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.46
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 5