5-[1-(4-fluorophenyl)cyclopropyl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 595206
• 分子式: C13H13FN2OS
• 平均质量: 264.3185232
• 单一同位素质量: 264.07326227
• SMILES: C1(c2nc(no2)CSC)(CC1)c1ccc(cc1)F
• Canonical SMILES: CSCc1noc(n1)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C13H13FN2OS/c1-18-8-11-15-12(17-16-11)13(6-7-13)9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3
• InChIKey: MUYNVUANXNLDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-fluorophenyl)cyclopropyl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-fluorophenyl)cyclopropyl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[1-(4-fluorophenyl)cyclopropyl]-3-[(methylthio)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.674594
• LogD (pH = 7.4): 3.674594
• Log P: 3.674594
• 摩尔折射率: 80.9254 cm^3
• 极化性: 26.181654 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.22
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 4