2-(3-chloro-4-hydroxyphenyl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylacetamide

• ChemBase编号: 387665
• 分子式: C19H22ClNO4
• 平均质量: 363.83528
• 单一同位素质量: 363.12373587
• SMILES: C(=O)(N(CCOc1c(OCC)cccc1)C)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C19H22ClNO4/c1-3-24-17-6-4-5-7-18(17)25-11-10-21(2)19(23)13-14-8-9-16(22)15(20)12-14/h4-9,12,22H,3,10-11,13H2,1-2H3
• InChIKey: JBKVVLBBRAGWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylacetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3934817
• LogD (pH = 7.4): 3.284374
• Log P: 3.3950694
• 摩尔折射率: 97.5309 cm^3
• 极化性: 37.87941 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 3.55
• LOG S: -4.3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8