2-methyl-N-[3-(3-phenylpropanamido)phenyl]-1H-imidazole-4-carboxamide

• ChemBase编号: 713688
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(nc([nH]c1)C)C(=O)Nc1cc(NC(=O)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)c1c[nH]c(n1)C)CCc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-14-21-13-18(22-14)20(26)24-17-9-5-8-16(12-17)23-19(25)11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3,(H,21,22)(H,23,25)(H,24,26)
• InChIKey: URNSLTOYWIRLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(3-phenylpropanamido)phenyl]-1H-imidazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(3-phenylpropanamido)phenyl]-1H-imidazole-4-carboxamide
• 别名: 2-methyl-N-{3-[(3-phenylpropanoyl)amino]phenyl}-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.819334
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9472408
• LogD (pH = 7.4): 2.9716983
• Log P: 2.9721944
• 摩尔折射率: 102.8009 cm^3
• 极化性: 37.8387 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.98
• LOG S: -4.29
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6