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

• ChemBase编号: 785445
• 分子式: C23H24N4O4S
• 平均质量: 452.52606
• 单一同位素质量: 452.15182627
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1scnc1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cncs1)Cc1ccco1)c(n2)N(C)C)OC
• InChI: InChI=1S/C23H24N4O4S/c1-26(2)22-15(10-17-18(29-3)7-8-19(30-4)21(17)25-22)12-27(13-16-6-5-9-31-16)23(28)20-11-24-14-32-20/h5-11,14H,12-13H2,1-4H3
• InChIKey: OECQFHUWSAYCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0887852
• LogD (pH = 7.4): 3.1161168
• Log P: 3.1164768
• 摩尔折射率: 123.1282 cm^3
• 极化性: 47.17339 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.94
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5