2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 496693
• 分子式: C14H17N3O5S2
• 平均质量: 371.43188
• 单一同位素质量: 371.06096266
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1c(onc1C)C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C14H17N3O5S2/c1-7-10(8(2)22-17-7)5-16-24(20,21)14-12(13(18)19)9-3-4-15-6-11(9)23-14/h15-16H,3-6H2,1-2H3,(H,18,19)
• InChIKey: FXTKABZNKLYUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(3,5-dimethylisoxazol-4-yl)methyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8583074
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9133829
• LogD (pH = 7.4): -2.0142944
• Log P: -1.9141722
• 摩尔折射率: 88.772 cm^3
• 极化性: 34.045486 Å^3
• 极化表面积: 121.53 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: 7
• 质子供体: 3
• Log P: -0.08
• LOG S: -1.84
• 极化表面积: 121.53 Å^2
• 可自由旋转的化学键: 4