N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 517685
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(n(cnc1)CC)CNC(=O)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: CCn1cncc1CNC(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-3-25-16-23-14-19(25)15-24-22(26)13-21(18-10-5-4-6-11-18)20-12-8-7-9-17(20)2/h4-12,14,16,21H,3,13,15H2,1-2H3,(H,24,26)
• InChIKey: AYXWSURTRQAODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.654898
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0369031
• LogD (pH = 7.4): 3.4802125
• Log P: 3.5130289
• 摩尔折射率: 105.4605 cm^3
• 极化性: 40.28672 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.97
• LOG S: -4.27
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7