5-chloro-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 741704
• 分子式: C15H16ClNO2S2
• 平均质量: 341.87604
• 单一同位素质量: 341.03109844
• SMILES: c1(C(=O)N(Cc2ccc(SC)cc2)CCO)sc(cc1)Cl
• Canonical SMILES: OCCN(C(=O)c1ccc(s1)Cl)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H16ClNO2S2/c1-20-12-4-2-11(3-5-12)10-17(8-9-18)15(19)13-6-7-14(16)21-13/h2-7,18H,8-10H2,1H3
• InChIKey: PQYQJOXSRQAKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}thiophene-2-carboxamide
• 别名: 5-chloro-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6167486
• LogD (pH = 7.4): 3.6167486
• Log P: 3.6167486
• 摩尔折射率: 89.4482 cm^3
• 极化性: 34.40913 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.62
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6