3-({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 614654
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNC1CS(=O)(=O)C=C1
• Canonical SMILES: Cc1ccc(n1C)c1nnc(o1)CNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H16N4O3S/c1-9-3-4-11(17(9)2)13-16-15-12(20-13)7-14-10-5-6-21(18,19)8-10/h3-6,10,14H,7-8H2,1-2H3
• InChIKey: YGPHKLJSGHQCGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,3-dihydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.859869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0668433
• LogD (pH = 7.4): -0.87278956
• Log P: -0.86965793
• 摩尔折射率: 89.804 cm^3
• 极化性: 30.93129 Å^3
• 极化表面积: 90.02 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: -1.4
• LOG S: 0.51
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 4