2-{[4-(8-methoxyquinolin-5-yl)phenyl]sulfanyl}acetamide

• ChemBase编号: 858579
• 分子式: C18H16N2O2S
• 平均质量: 324.39684
• 单一同位素质量: 324.09324876
• SMILES: c1(c2c(nccc2)c(cc1)OC)c1ccc(SCC(=O)N)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ccc(cc1)SCC(=O)N
• InChI: InChI=1S/C18H16N2O2S/c1-22-16-9-8-14(15-3-2-10-20-18(15)16)12-4-6-13(7-5-12)23-11-17(19)21/h2-10H,11H2,1H3,(H2,19,21)
• InChIKey: HBFOQNPPSHJSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(8-methoxyquinolin-5-yl)phenyl]sulfanyl}acetamide
• IUPAC传统名: 2-{[4-(8-methoxyquinolin-5-yl)phenyl]sulfanyl}acetamide
• 别名: 2-{[4-(8-methoxyquinolin-5-yl)phenyl]thio}acetamide

理论计算性质

JChem

• Acid pKa: 16.197996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6076918
• LogD (pH = 7.4): 2.6083698
• Log P: 2.6083784
• 摩尔折射率: 92.392 cm^3
• 极化性: 38.41227 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: 2.23
• LOG S: -3.47
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 5