5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 455507
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c(c2c(nc3c(c2)CCC3)OC)onc1C1COCC1
• Canonical SMILES: COc1nc2CCCc2cc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H17N3O3/c1-19-14-11(7-9-3-2-4-12(9)16-14)15-17-13(18-21-15)10-5-6-20-8-10/h7,10H,2-6,8H2,1H3
• InChIKey: KPXFOLNWCKIOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 2-methoxy-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4620185
• LogD (pH = 7.4): 2.4625194
• Log P: 2.4625258
• 摩尔折射率: 87.473 cm^3
• 极化性: 29.274818 Å^3
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.17
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 3