5-cyclopropyl-N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 469972
• 分子式: C13H11F4N3O
• 平均质量: 301.2395528
• 单一同位素质量: 301.08382487
• SMILES: o1c(nnc1NCc1c(c(C(F)(F)F)ccc1)F)C1CC1
• Canonical SMILES: Fc1c(cccc1C(F)(F)F)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H11F4N3O/c14-10-8(2-1-3-9(10)13(15,16)17)6-18-12-20-19-11(21-12)7-4-5-7/h1-3,7H,4-6H2,(H,18,20)
• InChIKey: SDVBLBTXNRUZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-[2-fluoro-3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.549933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7595942
• LogD (pH = 7.4): 2.7593062
• Log P: 2.7595983
• 摩尔折射率: 69.2933 cm^3
• 极化性: 23.829052 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.04
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 5