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

• ChemBase编号: 476884
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(n(ccn1)C)CNC(=O)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCc1nccn1C
• InChI: InChI=1S/C21H23N3O/c1-16-8-6-7-11-18(16)19(17-9-4-3-5-10-17)14-21(25)23-15-20-22-12-13-24(20)2/h3-13,19H,14-15H2,1-2H3,(H,23,25)
• InChIKey: ZYFSIPNVTMBRCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.846468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.757389
• LogD (pH = 7.4): 3.291477
• Log P: 3.3093863
• 摩尔折射率: 100.1614 cm^3
• 极化性: 38.442684 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.41
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6