3-methyl-2-[5-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 418901
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: n1c(noc1C1(OCCC1)C)c1ncccc1C
• Canonical SMILES: Cc1cccnc1c1noc(n1)C1(C)CCCO1
• InChI: InChI=1S/C13H15N3O2/c1-9-5-3-7-14-10(9)11-15-12(18-16-11)13(2)6-4-8-17-13/h3,5,7H,4,6,8H2,1-2H3
• InChIKey: MCUHGKOMSCKKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-[5-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 3-methyl-2-[5-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 3-methyl-2-[5-(2-methyltetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5992894
• LogD (pH = 7.4): 2.5992894
• Log P: 2.5992894
• 摩尔折射率: 77.4912 cm^3
• 极化性: 25.772102 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.89
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2