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

• ChemBase编号: 863725
• 分子式: C14H17N3O5S2
• 平均质量: 371.43188
• 单一同位素质量: 371.06096266
• SMILES: c1(S(=O)(=O)N(Cc2onc(c2)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: Cc1noc(c1)CN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C14H17N3O5S2/c1-8-5-9(22-16-8)7-17(2)24(20,21)14-12(13(18)19)10-3-4-15-6-11(10)23-14/h5,15H,3-4,6-7H2,1-2H3,(H,18,19)
• InChIKey: BKIKCRVEUWIWGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({methyl[(3-methylisoxazol-5-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: 2.8409216
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9692091
• LogD (pH = 7.4): -2.057878
• Log P: -1.9700271
• 摩尔折射率: 88.3965 cm^3
• 极化性: 34.1176 Å^3
• 极化表面积: 112.74 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: 2
• Log P: -0.06
• LOG S: -1.86
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 4