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

• ChemBase编号: 344964
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: C(=O)(Cc1ncsc1)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)Cc1cscn1)C
• InChI: InChI=1S/C17H17N3O2S/c1-20(16(21)8-13-10-23-11-19-13)9-12-5-6-15(22-2)17-14(12)4-3-7-18-17/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: HVKBNTJEKLJUQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0198686
• LogD (pH = 7.4): 2.0204952
• Log P: 2.0205033
• 摩尔折射率: 88.8147 cm^3
• 极化性: 35.397987 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.12
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5