N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide

• ChemBase编号: 540598
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(C(Nc1ccc(cc1)C)(c1ccccc1)C)N(Cc1n(ccn1)C)C
• Canonical SMILES: Cc1ccc(cc1)NC(C(=O)N(Cc1nccn1C)C)(c1ccccc1)C
• InChI: InChI=1S/C22H26N4O/c1-17-10-12-19(13-11-17)24-22(2,18-8-6-5-7-9-18)21(27)26(4)16-20-23-14-15-25(20)3/h5-15,24H,16H2,1-4H3
• InChIKey: SMVFJRAXEUWYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.5482645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8009715
• LogD (pH = 7.4): 3.3321984
• Log P: 3.349879
• 摩尔折射率: 109.8555 cm^3
• 极化性: 41.415424 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6