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

• ChemBase编号: 553041
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1nsnc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1nsnc1)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C25H27N5O4S/c1-29(2)24-17(12-19-21(33-4)10-11-22(34-5)23(19)27-24)15-30(25(31)20-13-26-35-28-20)14-16-6-8-18(32-3)9-7-16/h6-13H,14-15H2,1-5H3
• InChIKey: PMJAJIHSNNOUOX-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]-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,2,5-thiadiazole-3-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.847941
• LogD (pH = 7.4): 3.8752687
• Log P: 3.8756287
• 摩尔折射率: 136.6122 cm^3
• 极化性: 51.982628 Å^3
• 极化表面积: 89.91 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: 7
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.2
• 极化表面积: 89.91 Å^2
• 可自由旋转的化学键: 5