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

• ChemBase编号: 533824
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CCO)Cc1cc(O)ccc1
• Canonical SMILES: OCCN(C(=O)Cc1cccc(c1)O)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H23NO4/c1-2-24-18-8-4-6-16(12-18)14-20(9-10-21)19(23)13-15-5-3-7-17(22)11-15/h3-8,11-12,21-22H,2,9-10,13-14H2,1H3
• InChIKey: KYWDKOBDLGHYNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.43806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1812963
• LogD (pH = 7.4): 2.177409
• Log P: 2.1813462
• 摩尔折射率: 93.0788 cm^3
• 极化性: 35.915432 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: 2.15
• LOG S: -2.86
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8