{3-[5-(3-fluoropyridin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

• ChemBase编号: 843057
• 分子式: C14H10FN3O2
• 平均质量: 271.2465032
• 单一同位素质量: 271.0757048
• SMILES: n1c(c2c(F)cncc2)onc1c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)c1ccncc1F
• InChI: InChI=1S/C14H10FN3O2/c15-12-7-16-5-4-11(12)14-17-13(18-20-14)10-3-1-2-9(6-10)8-19/h1-7,19H,8H2
• InChIKey: TXYXOSOVDJSUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[5-(3-fluoropyridin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• IUPAC传统名: {3-[5-(3-fluoropyridin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• 别名: {3-[5-(3-fluoro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.814198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3526878
• LogD (pH = 7.4): 2.3526907
• Log P: 2.3526907
• 摩尔折射率: 92.0622 cm^3
• 极化性: 27.23642 Å^3
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.4
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 3