4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)benzamide

• ChemBase编号: 551690
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N(C(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C19H23NO2/c1-14(2)20(12-17-6-4-5-15(3)11-17)19(22)18-9-7-16(13-21)8-10-18/h4-11,14,21H,12-13H2,1-3H3
• InChIKey: ASHALVGGAQCGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-(hydroxymethyl)-N-isopropyl-N-[(3-methylphenyl)methyl]benzamide
• 别名: 4-(hydroxymethyl)-N-isopropyl-N-(3-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.890805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5151658
• LogD (pH = 7.4): 3.515166
• Log P: 3.515166
• 摩尔折射率: 90.5669 cm^3
• 极化性: 34.346413 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.01
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5