2-ethyl-6-methyl-3-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine

• ChemBase编号: 422064
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1c(noc1COc1c(nc(cc1)C)CC)C1COCC1
• Canonical SMILES: CCc1nc(C)ccc1OCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H19N3O3/c1-3-12-13(5-4-10(2)16-12)20-9-14-17-15(18-21-14)11-6-7-19-8-11/h4-5,11H,3,6-9H2,1-2H3
• InChIKey: KVHNEILGLKLDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-3-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine
• IUPAC传统名: 2-ethyl-6-methyl-3-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine
• 别名: 2-ethyl-6-methyl-3-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2282641
• LogD (pH = 7.4): 1.830897
• Log P: 1.8483901
• 摩尔折射率: 77.35 cm^3
• 极化性: 29.318857 Å^3
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.63
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 5