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

• ChemBase编号: 853496
• 分子式: C19H18N2O4S
• 平均质量: 370.42222
• 单一同位素质量: 370.09872807
• SMILES: S(=O)(=O)(c1c(c2nc(no2)C2COCC2)cccc1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1c1onc(n1)C1COCC1)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O4S/c22-26(23,13-14-6-2-1-3-7-14)17-9-5-4-8-16(17)19-20-18(21-25-19)15-10-11-24-12-15/h1-9,15H,10-13H2
• InChIKey: LXZUXBPCICJKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(2-phenylmethanesulfonylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(2-phenylmethanesulfonylphenyl)-1,2,4-oxadiazole
• 别名: 5-[2-(benzylsulfonyl)phenyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 17.346968
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0834029
• LogD (pH = 7.4): 3.083403
• Log P: 3.083403
• 摩尔折射率: 108.929 cm^3
• 极化性: 38.5577 Å^3
• 极化表面积: 82.29 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.5
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 5