N'-benzyl-N'-(3-hydroxy-2-methylpropyl)-N,N-dimethylbutanediamide

• ChemBase编号: 580099
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N(C(=O)CCC(=O)N(C)C)(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)CCC(=O)N(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C17H26N2O3/c1-14(13-20)11-19(12-15-7-5-4-6-8-15)17(22)10-9-16(21)18(2)3/h4-8,14,20H,9-13H2,1-3H3
• InChIKey: BMJCPWABZLRCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-benzyl-N'-(3-hydroxy-2-methylpropyl)-N,N-dimethylbutanediamide
• IUPAC传统名: N'-benzyl-N'-(3-hydroxy-2-methylpropyl)-N,N-dimethylsuccinamide
• 别名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-N',N'-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.439442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45599034
• LogD (pH = 7.4): 0.45599046
• Log P: 0.45599046
• 摩尔折射率: 86.9549 cm^3
• 极化性: 33.620853 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.47
• LOG S: -2.69
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8