methyl 8-{3-[(4-fluorobenzenesulfonyl)methyl]-1,2,4-oxadiazol-5-yl}octanoate

• ChemBase编号: 96626
• 分子式: C18H23FN2O5S
• 平均质量: 398.4490232
• 单一同位素质量: 398.13117107
• SMILES: S(=O)(=O)(c1ccc(cc1)F)Cc1noc(n1)CCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCc1onc(n1)CS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O5S/c1-25-18(22)8-6-4-2-3-5-7-17-20-16(21-26-17)13-27(23,24)15-11-9-14(19)10-12-15/h9-12H,2-8,13H2,1H3
• InChIKey: DJYDSZOBMLNZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{3-[(4-fluorobenzenesulfonyl)methyl]-1,2,4-oxadiazol-5-yl}octanoate
• IUPAC传统名: methyl 8-{3-[(4-fluorobenzenesulfonyl)methyl]-1,2,4-oxadiazol-5-yl}octanoate
• 别名: methyl 8-(3-{[(4-fluorophenyl)sulphonyl]methyl}-1,2,4-oxadiazol-5-yl)octanoate

登记号

• MDL号: MFCD01765216
• PubChem SID: 162083275
• PubChem CID: 2781825

理论计算性质

• Acid pKa: 12.504163
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5257828
• LogD (pH = 7.4): 3.5257795
• Log P: 3.525783
• 摩尔折射率: 97.8765 cm^3
• 极化性: 38.08565 Å^3
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true