5-{1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}-2-hydroxybenzoic acid

• ChemBase编号: 474649
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: n1c(onc1CCn1c(c2cc(C(=O)O)c(cc2)O)ncc1)C1CC1
• Canonical SMILES: OC(=O)c1cc(ccc1O)c1nccn1CCc1noc(n1)C1CC1
• InChI: InChI=1S/C17H16N4O4/c22-13-4-3-11(9-12(13)17(23)24)15-18-6-8-21(15)7-5-14-19-16(25-20-14)10-1-2-10/h3-4,6,8-10,22H,1-2,5,7H2,(H,23,24)
• InChIKey: OZUBBESWTPSNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]imidazol-2-yl}-2-hydroxybenzoic acid
• 别名: 5-{1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.5889046
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6332011
• LogD (pH = 7.4): 0.53884494
• Log P: 1.7220488
• 摩尔折射率: 99.5269 cm^3
• 极化性: 33.35889 Å^3
• 极化表面积: 114.27 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: 2
• Log P: 1.83
• LOG S: -2.67
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 6