3-cyano-N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]benzamide

• ChemBase编号: 465582
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCO)c1cc(C#N)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)C#N)Cc1ccccc1C
• InChI: InChI=1S/C18H18N2O2/c1-14-5-2-3-7-17(14)13-20(9-10-21)18(22)16-8-4-6-15(11-16)12-19/h2-8,11,21H,9-10,13H2,1H3
• InChIKey: DMCPFGUUCJZOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]benzamide
• IUPAC传统名: 3-cyano-N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]benzamide
• 别名: 3-cyano-N-(2-hydroxyethyl)-N-(2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6751268
• LogD (pH = 7.4): 2.675127
• Log P: 2.675127
• 摩尔折射率: 86.5975 cm^3
• 极化性: 32.488247 Å^3
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 5