3-[5-(furan-3-yl)-4-phenyl-1H-imidazol-1-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 481694
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: n1c(c(n(c1)CCC(=O)Nc1cc(ccc1)C)c1cocc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCn1cnc(c1c1ccoc1)c1ccccc1
• InChI: InChI=1S/C23H21N3O2/c1-17-6-5-9-20(14-17)25-21(27)10-12-26-16-24-22(18-7-3-2-4-8-18)23(26)19-11-13-28-15-19/h2-9,11,13-16H,10,12H2,1H3,(H,25,27)
• InChIKey: SYIKYYRUDPBWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(furan-3-yl)-4-phenyl-1H-imidazol-1-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[5-(furan-3-yl)-4-phenylimidazol-1-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[5-(3-furyl)-4-phenyl-1H-imidazol-1-yl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.143184
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3239155
• LogD (pH = 7.4): 4.479226
• Log P: 4.481719
• 摩尔折射率: 110.3033 cm^3
• 极化性: 44.05413 Å^3
• 极化表面积: 60.06 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: 5.52
• LOG S: -6.62
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6