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

• ChemBase编号: 654366
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(C(=O)NCC(CO)(C)C)(Nc1ccc(cc1)C)(c1ccccc1)C
• Canonical SMILES: OCC(CNC(=O)C(c1ccccc1)(Nc1ccc(cc1)C)C)(C)C
• InChI: InChI=1S/C21H28N2O2/c1-16-10-12-18(13-11-16)23-21(4,17-8-6-5-7-9-17)19(25)22-14-20(2,3)15-24/h5-13,23-24H,14-15H2,1-4H3,(H,22,25)
• InChIKey: QEXYRCPQSGSLEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.63
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 3
• Log P: 3.45

JChem

• 摩尔折射率: 103.0847 cm^3
• 极化性: 39.393036 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
• Acid pKa: 14.562153
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5648482
• LogD (pH = 7.4): 3.5648897
• Log P: 3.5648901