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

• ChemBase编号: 601401
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(nc(no1)CSC)c1c(nc2c(c1)CCC2)OC
• Canonical SMILES: CSCc1noc(n1)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C13H15N3O2S/c1-17-12-9(6-8-4-3-5-10(8)14-12)13-15-11(7-19-2)16-18-13/h6H,3-5,7H2,1-2H3
• InChIKey: YYAOOVMHWDQQPS-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-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 2-methoxy-3-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9837923
• LogD (pH = 7.4): 2.984292
• Log P: 2.9842982
• 摩尔折射率: 85.9575 cm^3
• 极化性: 28.749397 Å^3
• 极化表面积: 61.04 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: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.84
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4