2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 657266
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N(C(=O)CNCC(CO)(C)C)C(c1ccc(cc1)C)C
• Canonical SMILES: OCC(CNCC(=O)NC(c1ccc(cc1)C)C)(C)C
• InChI: InChI=1S/C16H26N2O2/c1-12-5-7-14(8-6-12)13(2)18-15(20)9-17-10-16(3,4)11-19/h5-8,13,17,19H,9-11H2,1-4H3,(H,18,20)
• InChIKey: YTYWLXYGPHVOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.619805
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.181498
• LogD (pH = 7.4): 0.4511053
• Log P: 1.6978407
• 摩尔折射率: 81.4865 cm^3
• 极化性: 32.01883 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 2.05
• LOG S: -2.98
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7