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

• ChemBase编号: 847254
• 分子式: C13H15N3O5S2
• 平均质量: 357.4053
• 单一同位素质量: 357.0453126
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H15N3O5S2/c1-7-4-8(16-21-7)5-15-23(19,20)13-11(12(17)18)9-2-3-14-6-10(9)22-13/h4,14-15H,2-3,5-6H2,1H3,(H,17,18)
• InChIKey: HOVUIBVHNKBRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(5-methylisoxazol-3-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: 2.839998
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9632399
• LogD (pH = 7.4): -2.0643709
• Log P: -1.9639391
• 摩尔折射率: 83.6583 cm^3
• 极化性: 32.303947 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: -0.54
• LOG S: -1.34
• 极化表面积: 121.53 Å^2
• 可自由旋转的化学键: 4