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

• ChemBase编号: 382885
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: S(=O)(=O)(c1ccc(cc1)CCc1nc(no1)C1COCC1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H19N3O4S/c1-16-23(19,20)13-5-2-11(3-6-13)4-7-14-17-15(18-22-14)12-8-9-21-10-12/h2-3,5-6,12,16H,4,7-10H2,1H3
• InChIKey: DADCQRMUDIEOAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.352443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.675908
• LogD (pH = 7.4): 1.6754711
• Log P: 1.6759137
• 摩尔折射率: 86.1124 cm^3
• 极化性: 33.01775 Å^3
• 极化表面积: 94.32 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: 1
• Log P: 0.49
• LOG S: -2.08
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 5