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

• ChemBase编号: 667070
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: n1c(noc1c1ccc(N(S(=O)(=O)C)C)cc1)C1COCC1
• Canonical SMILES: CN(S(=O)(=O)C)c1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H17N3O4S/c1-17(22(2,18)19)12-5-3-10(4-6-12)14-15-13(16-21-14)11-7-8-20-9-11/h3-6,11H,7-9H2,1-2H3
• InChIKey: QLCPYIWKCSFAJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1864796
• LogD (pH = 7.4): 1.1864797
• Log P: 1.1864797
• 摩尔折射率: 91.9757 cm^3
• 极化性: 32.01726 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.27
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3