4-chloro-2-hydroxy-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}benzamide

• ChemBase编号: 432283
• 分子式: C17H18ClNO3S
• 平均质量: 351.84772
• 单一同位素质量: 351.06959212
• SMILES: c1(C(=O)N(Cc2ccc(SC)cc2)CCO)c(cc(cc1)Cl)O
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1O)Cl)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H18ClNO3S/c1-23-14-5-2-12(3-6-14)11-19(8-9-20)17(22)15-7-4-13(18)10-16(15)21/h2-7,10,20-21H,8-9,11H2,1H3
• InChIKey: IUBDUJTZTNGLNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.429443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.879266
• LogD (pH = 7.4): 3.600868
• Log P: 3.884306
• 摩尔折射率: 95.3793 cm^3
• 极化性: 36.273323 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.27
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6