5-(2-chloro-5-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 449010
• 分子式: C13H13ClN2O2
• 平均质量: 264.70752
• 单一同位素质量: 264.06655535
• SMILES: n1c(c2c(ccc(c2)C)Cl)onc1C1COCC1
• Canonical SMILES: Cc1ccc(c(c1)c1onc(n1)C1COCC1)Cl
• InChI: InChI=1S/C13H13ClN2O2/c1-8-2-3-11(14)10(6-8)13-15-12(16-18-13)9-4-5-17-7-9/h2-3,6,9H,4-5,7H2,1H3
• InChIKey: XTXMVDKSNVIRNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-5-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-chloro-5-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2-chloro-5-methylphenyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4509265
• LogD (pH = 7.4): 3.4509268
• Log P: 3.4509268
• 摩尔折射率: 80.2418 cm^3
• 极化性: 26.640259 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.15
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2