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

• ChemBase编号: 754047
• 分子式: C13H13ClN2O3
• 平均质量: 280.70692
• 单一同位素质量: 280.06146997
• SMILES: n1c(noc1COc1cc(Cl)ccc1)C1COCC1
• Canonical SMILES: Clc1cccc(c1)OCc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H13ClN2O3/c14-10-2-1-3-11(6-10)18-8-12-15-13(16-19-12)9-4-5-17-7-9/h1-3,6,9H,4-5,7-8H2
• InChIKey: FVTYBNQVYNRKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenoxymethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-chlorophenoxymethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(3-chlorophenoxy)methyl]-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): 2.5959196
• LogD (pH = 7.4): 2.5959196
• Log P: 2.5959196
• 摩尔折射率: 70.5018 cm^3
• 极化性: 26.760464 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.95
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4