2-[(5-ethyl-1,3,4-oxadiazol-2-yl)amino]-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 856773
• 分子式: C8H16N4O3S
• 平均质量: 248.30264
• 单一同位素质量: 248.09431139
• SMILES: S(=O)(=O)(N(C)C)CCNc1oc(nn1)CC
• Canonical SMILES: CCc1nnc(o1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C8H16N4O3S/c1-4-7-10-11-8(15-7)9-5-6-16(13,14)12(2)3/h4-6H2,1-3H3,(H,9,11)
• InChIKey: NNCTZFJEWSWUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)amino]-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)amino]-N,N-dimethylethanesulfonamide
• 别名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.298519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1719198
• LogD (pH = 7.4): -1.171971
• Log P: -1.1719189
• 摩尔折射率: 61.7334 cm^3
• 极化性: 23.030903 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.88
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5