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

• ChemBase编号: 514195
• 分子式: C15H17ClN2O3
• 平均质量: 308.76008
• 单一同位素质量: 308.09277009
• SMILES: n1c(noc1c1cc(c(cc1)OCCC)Cl)C1COCC1
• Canonical SMILES: CCCOc1ccc(cc1Cl)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H17ClN2O3/c1-2-6-20-13-4-3-10(8-12(13)16)15-17-14(18-21-15)11-5-7-19-9-11/h3-4,8,11H,2,5-7,9H2,1H3
• InChIKey: OJOMYOCQJPYFFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5980287
• LogD (pH = 7.4): 3.5980287
• Log P: 3.5980287
• 摩尔折射率: 90.9364 cm^3
• 极化性: 31.091967 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.62
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5