3-(cyclopropylmethyl)-5-(4-methanesulfonylphenoxymethyl)-1,2,4-oxadiazole

• ChemBase编号: 783259
• 分子式: C14H16N2O4S
• 平均质量: 308.35284
• 单一同位素质量: 308.083078
• SMILES: n1c(noc1COc1ccc(S(=O)(=O)C)cc1)CC1CC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)OCc1onc(n1)CC1CC1
• InChI: InChI=1S/C14H16N2O4S/c1-21(17,18)12-6-4-11(5-7-12)19-9-14-15-13(16-20-14)8-10-2-3-10/h4-7,10H,2-3,8-9H2,1H3
• InChIKey: BLCQZYFGORKOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-(4-methanesulfonylphenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(cyclopropylmethyl)-5-(4-methanesulfonylphenoxymethyl)-1,2,4-oxadiazole
• 别名: 3-(cyclopropylmethyl)-5-{[4-(methylsulfonyl)phenoxy]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 19.724627
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7651137
• LogD (pH = 7.4): 1.7651137
• Log P: 1.7651137
• 摩尔折射率: 77.6792 cm^3
• 极化性: 30.163733 Å^3
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.23
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 6