N-(1-hydroxybutan-2-yl)-4-(hydroxymethyl)-N-[(2-methylphenyl)methyl]benzamide

• ChemBase编号: 610415
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N(C(=O)c1ccc(cc1)CO)(Cc1c(C)cccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)CO)Cc1ccccc1C)CO
• InChI: InChI=1S/C20H25NO3/c1-3-19(14-23)21(12-18-7-5-4-6-15(18)2)20(24)17-10-8-16(13-22)9-11-17/h4-11,19,22-23H,3,12-14H2,1-2H3
• InChIKey: MPZUDZJUHJNPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-4-(hydroxymethyl)-N-[(2-methylphenyl)methyl]benzamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-4-(hydroxymethyl)-N-[(2-methylphenyl)methyl]benzamide
• 别名: 4-(hydroxymethyl)-N-[1-(hydroxymethyl)propyl]-N-(2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.679361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9907782
• LogD (pH = 7.4): 2.9907784
• Log P: 2.9907784
• 摩尔折射率: 96.6346 cm^3
• 极化性: 36.79707 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.58
• LOG S: -3.79
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7