2-{[4-(2-methoxyquinolin-3-yl)phenyl]sulfanyl}acetamide

• ChemBase编号: 360658
• 分子式: C18H16N2O2S
• 平均质量: 324.39684
• 单一同位素质量: 324.09324876
• SMILES: n1c(c(cc2c1cccc2)c1ccc(SCC(=O)N)cc1)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1ccc(cc1)SCC(=O)N
• InChI: InChI=1S/C18H16N2O2S/c1-22-18-15(10-13-4-2-3-5-16(13)20-18)12-6-8-14(9-7-12)23-11-17(19)21/h2-10H,11H2,1H3,(H2,19,21)
• InChIKey: OHKQNPWBYBOGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methoxyquinolin-3-yl)phenyl]sulfanyl}acetamide
• IUPAC传统名: 2-{[4-(2-methoxyquinolin-3-yl)phenyl]sulfanyl}acetamide
• 别名: 2-{[4-(2-methoxyquinolin-3-yl)phenyl]thio}acetamide

理论计算性质

JChem

• Acid pKa: 15.72926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.202671
• LogD (pH = 7.4): 3.202834
• Log P: 3.202836
• 摩尔折射率: 92.7055 cm^3
• 极化性: 38.41365 Å^3
• 极化表面积: 65.21 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.85
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 5