N-cyclopropyl-2-(2-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 339408
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N(C(=O)Cc1c(O)cccc1)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)Cc1ccccc1O)C1CC1
• InChI: InChI=1S/C19H21NO3/c1-23-18-9-5-3-7-15(18)13-20(16-10-11-16)19(22)12-14-6-2-4-8-17(14)21/h2-9,16,21H,10-13H2,1H3
• InChIKey: QXMNEIPXZKGOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(2-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: N-cyclopropyl-2-(2-hydroxyphenyl)-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.286102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.980134
• LogD (pH = 7.4): 2.9746296
• Log P: 2.9802046
• 摩尔折射率: 89.2491 cm^3
• 极化性: 34.566685 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.78
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6