N-benzyl-2-hydroxy-N-(3-hydroxy-2-methylpropyl)-5-methylbenzamide

• ChemBase编号: 400573
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(C(=O)N(CC(CO)C)Cc2ccccc2)c(ccc(c1)C)O
• Canonical SMILES: OCC(CN(C(=O)c1cc(C)ccc1O)Cc1ccccc1)C
• InChI: InChI=1S/C19H23NO3/c1-14-8-9-18(22)17(10-14)19(23)20(11-15(2)13-21)12-16-6-4-3-5-7-16/h3-10,15,21-22H,11-13H2,1-2H3
• InChIKey: RQWUFLSRHIFWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-hydroxy-N-(3-hydroxy-2-methylpropyl)-5-methylbenzamide
• IUPAC传统名: N-benzyl-2-hydroxy-N-(3-hydroxy-2-methylpropyl)-5-methylbenzamide
• 别名: N-benzyl-2-hydroxy-N-(3-hydroxy-2-methylpropyl)-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.527091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7043436
• LogD (pH = 7.4): 3.6737099
• Log P: 3.7047486
• 摩尔折射率: 92.1386 cm^3
• 极化性: 34.947086 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.81
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6