2-chloro-5-{3-[(4-fluorophenyl)methanesulfonylmethyl]-1,2,4-oxadiazol-5-yl}pyridine

• ChemBase编号: 96631
• 分子式: C15H11ClFN3O3S
• 平均质量: 367.7825432
• 单一同位素质量: 367.01936813
• SMILES: n1c(c2ccc(nc2)Cl)onc1CS(=O)(=O)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)Cc1noc(n1)c1ccc(nc1)Cl
• InChI: InChI=1S/C15H11ClFN3O3S/c16-13-6-3-11(7-18-13)15-19-14(20-23-15)9-24(21,22)8-10-1-4-12(17)5-2-10/h1-7H,8-9H2
• InChIKey: VBPOKQOQFSWSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{3-[(4-fluorophenyl)methanesulfonylmethyl]-1,2,4-oxadiazol-5-yl}pyridine
• IUPAC传统名: 2-chloro-5-{3-[(4-fluorophenyl)methanesulfonylmethyl]-1,2,4-oxadiazol-5-yl}pyridine
• 别名: 2-Chloro-5-(3-{[(4-fluorobenzyl)sulphonyl]methyl}-1,2,4-oxadiazol-5-yl)pyridine

登记号

• MDL号: MFCD01765299
• PubChem SID: 162083280
• PubChem CID: 2781834

理论计算性质

• Acid pKa: 15.3134365
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.856889
• LogD (pH = 7.4): 2.8568897
• Log P: 2.8568897
• 摩尔折射率: 98.5802 cm^3
• 极化性: 34.009777 Å^3
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true