N-benzyl-N-(3-hydroxy-2-methylpropyl)-4-(hydroxymethyl)benzamide

• ChemBase编号: 432351
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N(C(=O)c1ccc(cc1)CO)(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)c1ccc(cc1)CO)Cc1ccccc1)C
• InChI: InChI=1S/C19H23NO3/c1-15(13-21)11-20(12-16-5-3-2-4-6-16)19(23)18-9-7-17(14-22)8-10-18/h2-10,15,21-22H,11-14H2,1H3
• InChIKey: UBPCJWGCSGVICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-4-(hydroxymethyl)benzamide
• IUPAC传统名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-4-(hydroxymethyl)benzamide
• 别名: N-benzyl-4-(hydroxymethyl)-N-(3-hydroxy-2-methylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.782859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0775428
• LogD (pH = 7.4): 2.0775428
• Log P: 2.0775428
• 摩尔折射率: 91.9324 cm^3
• 极化性: 35.03208 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: 2.0
• LOG S: -3.19
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7