4-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]benzene-1-sulfonamide

• ChemBase编号: 567186
• 分子式: C13H15N3O4S
• 平均质量: 309.3409
• 单一同位素质量: 309.07832698
• SMILES: n1c(onc1C1COCC1)c1cc(S(=O)(=O)N)ccc1C
• Canonical SMILES: Cc1ccc(cc1c1onc(n1)C1COCC1)S(=O)(=O)N
• InChI: InChI=1S/C13H15N3O4S/c1-8-2-3-10(21(14,17)18)6-11(8)13-15-12(16-20-13)9-4-5-19-7-9/h2-3,6,9H,4-5,7H2,1H3,(H2,14,17,18)
• InChIKey: LKHGGSPBULRAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
• 别名: 4-methyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide

理论计算性质

Provided by Chembridge

• Log P: 0.7
• LOG S: -2.05
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 87.5949 cm^3
• 极化性: 30.090769 Å^3
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.180218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5571084
• LogD (pH = 7.4): 1.556459
• Log P: 1.5571167