N-methyl-2-[(4-methylphenyl)amino]-2-phenylpropanamide

• ChemBase编号: 353644
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: C(C(=O)NC)(Nc1ccc(cc1)C)(c1ccccc1)C
• Canonical SMILES: CNC(=O)C(c1ccccc1)(Nc1ccc(cc1)C)C
• InChI: InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)19-17(2,16(20)18-3)14-7-5-4-6-8-14/h4-12,19H,1-3H3,(H,18,20)
• InChIKey: GIYDMHBGHOZVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4-methylphenyl)amino]-2-phenylpropanamide
• IUPAC传统名: N-methyl-2-[(4-methylphenyl)amino]-2-phenylpropanamide
• 别名: N-methyl-2-[(4-methylphenyl)amino]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.562788
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.223304
• LogD (pH = 7.4): 3.2233567
• Log P: 3.2233574
• 摩尔折射率: 83.1677 cm^3
• 极化性: 31.417015 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.5
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4