3-[(4E)-5-oxo-2-phenyl-4-(phenylmethylidene)-4,5-dihydro-1H-imidazol-1-yl]benzoic acid

• ChemBase编号: 191540
• 分子式: C23H16N2O3
• 平均质量: 368.38474
• 单一同位素质量: 368.11609238
• SMILES: N1(C(=N/C(=C/c2ccccc2)/C1=O)c1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)N1C(=O)/C(=C\c2ccccc2)/N=C1c1ccccc1
• InChI: InChI=1S/C23H16N2O3/c26-22-20(14-16-8-3-1-4-9-16)24-21(17-10-5-2-6-11-17)25(22)19-13-7-12-18(15-19)23(27)28/h1-15H,(H,27,28)/b20-14+
• InChIKey: ULTANAZJHNQODR-XSFVSMFZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4E)-5-oxo-2-phenyl-4-(phenylmethylidene)-4,5-dihydro-1H-imidazol-1-yl]benzoic acid
• IUPAC传统名: 3-[(4E)-5-oxo-2-phenyl-4-(phenylmethylidene)imidazol-1-yl]benzoic acid

登记号

• PubChem SID: 164247450
• PubChem CID: 1573128

理论计算性质

• Acid pKa: 3.8960843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.807632
• LogD (pH = 7.4): 1.2014918
• Log P: 4.417102
• 摩尔折射率: 107.7089 cm^3
• 极化性: 40.20831 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds