2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

• ChemBase编号: 592585
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(C(=O)O)cccc1)Cc1c(onc1C)C
• Canonical SMILES: OC(=O)c1ccccc1c1n(cnc1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C22H19N3O3/c1-14-19(15(2)28-24-14)12-25-13-23-20(16-8-4-3-5-9-16)21(25)17-10-6-7-11-18(17)22(26)27/h3-11,13H,12H2,1-2H3,(H,26,27)
• InChIKey: KEJQOFUOAKITSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid
• IUPAC传统名: 2-{3-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-phenylimidazol-4-yl}benzoic acid
• 别名: 2-{1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2806165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.208747
• LogD (pH = 7.4): 0.7222424
• Log P: 2.564305
• 摩尔折射率: 106.7394 cm^3
• 极化性: 42.238 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.51
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 5