2-cyclopropyl-5-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-1,3,4-oxadiazole

• ChemBase编号: 703666
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: c1(oc(nn1)C1CC1)N1CC(C1)OCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1COC1CN(C1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C15H16FN3O2/c16-13-4-2-1-3-11(13)9-20-12-7-19(8-12)15-18-17-14(21-15)10-5-6-10/h1-4,10,12H,5-9H2
• InChIKey: WDJKYOYOQNEGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-1,3,4-oxadiazole
• IUPAC传统名: 2-cyclopropyl-5-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-1,3,4-oxadiazole
• 别名: 2-cyclopropyl-5-{3-[(2-fluorobenzyl)oxy]azetidin-1-yl}-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3582816
• LogD (pH = 7.4): 2.358282
• Log P: 2.358282
• 摩尔折射率: 76.2991 cm^3
• 极化性: 27.957655 Å^3
• 极化表面积: 51.39 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -3.46
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5