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

• ChemBase编号: 631240
• 分子式: C24H26N4O4S
• 平均质量: 466.55264
• 单一同位素质量: 466.16747633
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N(C)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1csc(n1)C)Cc1ccco1)c(n2)N(C)C)OC
• InChI: InChI=1S/C24H26N4O4S/c1-15-25-19(14-33-15)24(29)28(13-17-7-6-10-32-17)12-16-11-18-20(30-4)8-9-21(31-5)22(18)26-23(16)27(2)3/h6-11,14H,12-13H2,1-5H3
• InChIKey: ZVIDHKVPSQWMDF-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)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4652624
• LogD (pH = 7.4): 3.4925923
• Log P: 3.4929526
• 摩尔折射率: 127.4128 cm^3
• 极化性: 48.92572 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: 3.91
• LOG S: -4.39
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5