2-[(4-methylphenyl)amino]-2-phenyl-N-{[(propan-2-yl)carbamoyl]methyl}propanamide

• ChemBase编号: 436453
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(C(=O)NCC(=O)NC(C)C)(Nc1ccc(cc1)C)(c1ccccc1)C
• Canonical SMILES: CC(NC(=O)CNC(=O)C(c1ccccc1)(Nc1ccc(cc1)C)C)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)23-19(25)14-22-20(26)21(4,17-8-6-5-7-9-17)24-18-12-10-16(3)11-13-18/h5-13,15,24H,14H2,1-4H3,(H,22,26)(H,23,25)
• InChIKey: LWNNHPODBITTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methylphenyl)amino]-2-phenyl-N-{[(propan-2-yl)carbamoyl]methyl}propanamide
• IUPAC传统名: N-[(isopropylcarbamoyl)methyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide
• 别名: N-[2-(isopropylamino)-2-oxoethyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.980496
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8914223
• LogD (pH = 7.4): 2.8914557
• Log P: 2.891457
• 摩尔折射率: 105.1386 cm^3
• 极化性: 39.973465 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 7