2-(1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-phenyl-1H-imidazol-5-yl)benzoic acid

• ChemBase编号: 626517
• 分子式: C21H18N4O4
• 平均质量: 390.39202
• 单一同位素质量: 390.13280508
• SMILES: c1(c(ncn1CCOc1nonc1C)c1ccccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n(CCOc2nonc2C)cnc1c1ccccc1
• InChI: InChI=1S/C21H18N4O4/c1-14-20(24-29-23-14)28-12-11-25-13-22-18(15-7-3-2-4-8-15)19(25)16-9-5-6-10-17(16)21(26)27/h2-10,13H,11-12H2,1H3,(H,26,27)
• InChIKey: SCVBUWIPDNQPLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.273268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7550937
• LogD (pH = 7.4): 0.2722363
• Log P: 2.1027882
• 摩尔折射率: 106.7714 cm^3
• 极化性: 42.10901 Å^3
• 极化表面积: 103.27 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: 7
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.17
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 7