2-(3-chloro-4-hydroxyphenyl)-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 791440
• 分子式: C19H22ClNO4
• 平均质量: 363.83528
• 单一同位素质量: 363.12373587
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CCO)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: OCCN(C(=O)Cc1ccc(c(c1)Cl)O)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H22ClNO4/c1-2-25-16-5-3-4-15(10-16)13-21(8-9-22)19(24)12-14-6-7-18(23)17(20)11-14/h3-7,10-11,22-23H,2,8-9,12-13H2,1H3
• InChIKey: QAGIJFFAJAOIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7838032
• LogD (pH = 7.4): 2.6746953
• Log P: 2.7853909
• 摩尔折射率: 97.8836 cm^3
• 极化性: 37.818497 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.69
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8