N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 494945
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1c([nH]cc1C)CN(C(=O)CC(c1c(C)cccc1)c1ccccc1)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)CC(c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C22H25N3O/c1-16-9-7-8-12-19(16)20(18-10-5-4-6-11-18)13-22(26)25(3)15-21-23-14-17(2)24-21/h4-12,14,20H,13,15H2,1-3H3,(H,23,24)
• InChIKey: AJIRRWDLUUCTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.999562
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8122709
• LogD (pH = 7.4): 3.4215405
• Log P: 3.4407566
• 摩尔折射率: 104.7529 cm^3
• 极化性: 40.292824 Å^3
• 极化表面积: 48.99 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: 3.05
• LOG S: -5.72
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6