3-[(benzenesulfonyl)methyl]-5-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 546641
• 分子式: C16H16N2O3S
• 平均质量: 316.37484
• 单一同位素质量: 316.08816338
• SMILES: S(=O)(=O)(Cc1nc(on1)C1[C@H]2C=C[C@@H](C1)C2)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Cc1noc(n1)C1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C16H16N2O3S/c19-22(20,13-4-2-1-3-5-13)10-15-17-16(21-18-15)14-9-11-6-7-12(14)8-11/h1-7,11-12,14H,8-10H2/t11-,12+,14?/m1/s1
• InChIKey: XLUBIGPPUUKBFO-RJTITELWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(benzenesulfonyl)methyl]-5-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-[(benzenesulfonyl)methyl]-5-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-1,2,4-oxadiazole
• 别名: 5-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-yl]-3-[(phenylsulfonyl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 12.628234
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7991605
• LogD (pH = 7.4): 2.799158
• Log P: 2.7991605
• 摩尔折射率: 84.0055 cm^3
• 极化性: 32.15091 Å^3
• 极化表面积: 73.06 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: 1.08
• LOG S: -2.43
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4