3-butanamido-N-(2-hydroxy-3-phenylpropyl)-4-methylbenzamide

• ChemBase编号: 384501
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(NC(=O)CCC)cc(C(=O)NCC(Cc2ccccc2)O)ccc1C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)NCC(Cc1ccccc1)O
• InChI: InChI=1S/C21H26N2O3/c1-3-7-20(25)23-19-13-17(11-10-15(19)2)21(26)22-14-18(24)12-16-8-5-4-6-9-16/h4-6,8-11,13,18,24H,3,7,12,14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: WXLZDZQIKUNZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-(2-hydroxy-3-phenylpropyl)-4-methylbenzamide
• IUPAC传统名: 3-butanamido-N-(2-hydroxy-3-phenylpropyl)-4-methylbenzamide
• 别名: 3-(butyrylamino)-N-(2-hydroxy-3-phenylpropyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.851207
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3265977
• LogD (pH = 7.4): 3.3265977
• Log P: 3.326598
• 摩尔折射率: 104.4953 cm^3
• 极化性: 39.22297 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8