N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(3-hydroxyphenyl)acetamide

• ChemBase编号: 464259
• 分子式: C18H20ClNO3S
• 平均质量: 365.8743
• 单一同位素质量: 365.08524219
• SMILES: C(=O)(N(CCSc1ccc(Cl)cc1)CCO)Cc1cc(O)ccc1
• Canonical SMILES: OCCN(C(=O)Cc1cccc(c1)O)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClNO3S/c19-15-4-6-17(7-5-15)24-11-9-20(8-10-21)18(23)13-14-2-1-3-16(22)12-14/h1-7,12,21-22H,8-11,13H2
• InChIKey: IJRUYUFBEVZQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(3-hydroxyphenyl)acetamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(3-hydroxyphenyl)acetamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-hydroxyethyl)-2-(3-hydroxyphenyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 3.59
• LOG S: -4.35
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 99.1103 cm^3
• 极化性: 38.316357 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0319839
• LogD (pH = 7.4): 3.0280964
• Log P: 3.0320334