2-[(2-methoxyethyl)(propan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 617923
• 分子式: C14H22N2O5S2
• 平均质量: 362.46488
• 单一同位素质量: 362.09701381
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C(C)C
• InChI: InChI=1S/C14H22N2O5S2/c1-9(2)16(6-7-21-3)23(19,20)14-12(13(17)18)10-4-5-15-8-11(10)22-14/h9,15H,4-8H2,1-3H3,(H,17,18)
• InChIKey: VPHUTKMWRBMNEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8389022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3831865
• LogD (pH = 7.4): -1.4719185
• Log P: -1.3839942
• 摩尔折射率: 88.0838 cm^3
• 极化性: 34.762447 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.58
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6