N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-(2-hydroxyphenoxy)acetamide

• ChemBase编号: 411448
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N(Cc1c(OCC)cccc1)(C1CC1)C(=O)COc1c(O)cccc1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)COc1ccccc1O)C1CC1
• InChI: InChI=1S/C20H23NO4/c1-2-24-18-9-5-3-7-15(18)13-21(16-11-12-16)20(23)14-25-19-10-6-4-8-17(19)22/h3-10,16,22H,2,11-14H2,1H3
• InChIKey: NDIHZGOGSPGKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-(2-hydroxyphenoxy)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-(2-hydroxyphenoxy)acetamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-2-(2-hydroxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 9.925737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.01956
• LogD (pH = 7.4): 3.0182924
• Log P: 3.0195763
• 摩尔折射率: 95.2379 cm^3
• 极化性: 37.090054 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: 3.02
• LOG S: -4.27
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8