N-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}ethane-1-sulfonamide

• ChemBase编号: 764964
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: n1c(noc1c1ccc(NS(=O)(=O)CC)cc1)C1COCC1
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H17N3O4S/c1-2-22(18,19)17-12-5-3-10(4-6-12)14-15-13(16-21-14)11-7-8-20-9-11/h3-6,11,17H,2,7-9H2,1H3
• InChIKey: LARRMHNBXHRFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}ethane-1-sulfonamide
• IUPAC传统名: N-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}ethanesulfonamide
• 别名: N-{4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.741093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4144503
• LogD (pH = 7.4): 1.3970172
• Log P: 1.4146782
• 摩尔折射率: 91.9514 cm^3
• 极化性: 32.017902 Å^3
• 极化表面积: 94.32 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.78
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 4