3-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}benzoic acid

• ChemBase编号: 837923
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Cn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c24-21(25)17-8-4-5-15(11-17)12-23-14-22-19(16-6-2-1-3-7-16)20(23)18-9-10-26-13-18/h1-8,11,14,18H,9-10,12-13H2,(H,24,25)
• InChIKey: CZRLQKIFAQRGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]methyl}benzoic acid
• 别名: 3-{[4-phenyl-5-(tetrahydro-3-furanyl)-1H-imidazol-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0311737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0293677
• LogD (pH = 7.4): 0.6979512
• Log P: 2.1366227
• 摩尔折射率: 99.5373 cm^3
• 极化性: 39.0213 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.76
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5