2-(methoxymethyl)-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 718709
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: n1c(onc1C1COCC1)c1nc(COC)ccc1
• Canonical SMILES: COCc1cccc(n1)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C13H15N3O3/c1-17-8-10-3-2-4-11(14-10)13-15-12(16-19-13)9-5-6-18-7-9/h2-4,9H,5-8H2,1H3
• InChIKey: ZTCCQPYGOCJEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5114357
• LogD (pH = 7.4): 1.5114357
• Log P: 1.5114357
• 摩尔折射率: 78.9118 cm^3
• 极化性: 26.487661 Å^3
• 极化表面积: 70.27 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.44
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 4