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

• ChemBase编号: 826615
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: n1c(c2c(nc3c(c2)CCC3)OC)onc1c1ccncc1
• Canonical SMILES: COc1nc2CCCc2cc1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H14N4O2/c1-21-15-12(9-11-3-2-4-13(11)18-15)16-19-14(20-22-16)10-5-7-17-8-6-10/h5-9H,2-4H2,1H3
• InChIKey: JAFVZBXHQYPBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 4-(5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-methoxy-3-[3-(4-pyridinyl)-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): 3.0410879
• LogD (pH = 7.4): 3.0421326
• Log P: 3.042146
• 摩尔折射率: 102.1071 cm^3
• 极化性: 31.37364 Å^3
• 极化表面积: 73.93 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: 3.35
• LOG S: -4.21
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3