3-(2-amino-1,3-thiazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide

• ChemBase编号: 706596
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1c(scc1CCC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C)N
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCc1csc(n1)N)C
• InChI: InChI=1S/C18H20N4O2S/c1-22(16(23)8-6-13-11-25-18(19)21-13)10-12-5-7-15(24-2)17-14(12)4-3-9-20-17/h3-5,7,9,11H,6,8,10H2,1-2H3,(H2,19,21)
• InChIKey: AIVSWZLRYZLWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7469069
• LogD (pH = 7.4): 1.807627
• Log P: 1.8084615
• 摩尔折射率: 97.5376 cm^3
• 极化性: 38.373405 Å^3
• 极化表面积: 81.34 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: 1
• Log P: 1.04
• LOG S: -2.69
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6