N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 847414
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCN(C(=O)Cc1ccc(cc1)C)Cc1ccccc1C
• InChI: InChI=1S/C19H23NO2/c1-15-7-9-17(10-8-15)13-19(22)20(11-12-21)14-18-6-4-3-5-16(18)2/h3-10,21H,11-14H2,1-2H3
• InChIKey: UCMWLNCXPSBXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-[(2-methylphenyl)methyl]acetamide
• 别名: N-(2-hydroxyethyl)-N-(2-methylbenzyl)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573556
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3126175
• LogD (pH = 7.4): 3.3126175
• Log P: 3.3126175
• 摩尔折射率: 89.9685 cm^3
• 极化性: 34.49567 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.37
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6