N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 528790
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C19H21N3O2S/c1-4-6-17-21-15(12-25-17)19(23)22(2)11-13-8-9-16(24-3)18-14(13)7-5-10-20-18/h5,7-10,12H,4,6,11H2,1-3H3
• InChIKey: QPADAKIEKUMHAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3080695
• LogD (pH = 7.4): 3.3085015
• Log P: 3.3085072
• 摩尔折射率: 98.4319 cm^3
• 极化性: 38.798363 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.31
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6