N-benzyl-3-cyano-N-(3-hydroxy-2-methylpropyl)benzamide

• ChemBase编号: 371979
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: N(C(=O)c1cc(C#N)ccc1)(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)c1cccc(c1)C#N)Cc1ccccc1)C
• InChI: InChI=1S/C19H20N2O2/c1-15(14-22)12-21(13-16-6-3-2-4-7-16)19(23)18-9-5-8-17(10-18)11-20/h2-10,15,22H,12-14H2,1H3
• InChIKey: WGEQUSPXMCNCAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7009888
• LogD (pH = 7.4): 2.7009888
• Log P: 2.7009888
• 摩尔折射率: 90.8381 cm^3
• 极化性: 34.408577 Å^3
• 极化表面积: 64.33 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: 1
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 6