4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]thiomorpholine

• ChemBase编号: 423730
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: n1c(onc1C)c1cnc(N2CCSCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCSCC1
• InChI: InChI=1S/C12H14N4OS/c1-9-14-12(17-15-9)10-2-3-11(13-8-10)16-4-6-18-7-5-16/h2-3,8H,4-7H2,1H3
• InChIKey: OSPSCPUWRVNTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]thiomorpholine
• IUPAC传统名: 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]thiomorpholine
• 别名: 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]thiomorpholine

理论计算性质

JChem

• Log P: 2.2635448
• 摩尔折射率: 84.3454 cm^3
• 极化性: 27.42737 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1817648
• LogD (pH = 7.4): 2.2624083

Provided by Chembridge

• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0