N-[(2-ethoxyphenyl)methyl]-N-ethyl-4-(hydroxymethyl)benzamide

• ChemBase编号: 856266
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)CC)c1ccc(cc1)CO
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1ccc(cc1)CO)CC
• InChI: InChI=1S/C19H23NO3/c1-3-20(13-17-7-5-6-8-18(17)23-4-2)19(22)16-11-9-15(14-21)10-12-16/h5-12,21H,3-4,13-14H2,1-2H3
• InChIKey: NTLRUNALCINTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-4-(hydroxymethyl)benzamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-4-(hydroxymethyl)benzamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-4-(hydroxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.891092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.784306
• LogD (pH = 7.4): 2.7843063
• Log P: 2.7843063
• 摩尔折射率: 92.3187 cm^3
• 极化性: 35.088142 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.82
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7