2-cyclopropyl-5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3,4-oxadiazole

• ChemBase编号: 730185
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c12c(noc1CCN(C2)Cc1oc(nn1)C1CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C18H17FN4O2/c19-14-4-2-1-3-12(14)17-13-9-23(8-7-15(13)25-22-17)10-16-20-21-18(24-16)11-5-6-11/h1-4,11H,5-10H2
• InChIKey: XFORLALNCFOYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3,4-oxadiazole
• IUPAC传统名: 2-cyclopropyl-5-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3,4-oxadiazole
• 别名: 5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4292176
• LogD (pH = 7.4): 1.8586402
• Log P: 1.868094
• 摩尔折射率: 91.0259 cm^3
• 极化性: 34.45415 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.26
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4