2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-(4-methylphenyl)propanamide

• ChemBase编号: 324025
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: C(=O)(Nc1ccc(cc1)C)C(NCC(CO)(C)C)C
• Canonical SMILES: OCC(CNC(C(=O)Nc1ccc(cc1)C)C)(C)C
• InChI: InChI=1S/C15H24N2O2/c1-11-5-7-13(8-6-11)17-14(19)12(2)16-9-15(3,4)10-18/h5-8,12,16,18H,9-10H2,1-4H3,(H,17,19)
• InChIKey: NDXNWRNYNUPONA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.656764
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.598162
• LogD (pH = 7.4): 1.0994612
• Log P: 2.1431253
• 摩尔折射率: 78.5074 cm^3
• 极化性: 30.166904 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 2.03
• LOG S: -2.86
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6