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

• ChemBase编号: 407411
• 分子式: C14H22N2O5S2
• 平均质量: 362.46488
• 单一同位素质量: 362.09701381
• SMILES: c1(S(=O)(=O)N(CCOC)CCC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CCC
• InChI: InChI=1S/C14H22N2O5S2/c1-3-6-16(7-8-21-2)23(19,20)14-12(13(17)18)10-4-5-15-9-11(10)22-14/h15H,3-9H2,1-2H3,(H,17,18)
• InChIKey: GSRFRPMSSIAMJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8389516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2772402
• LogD (pH = 7.4): -1.3658804
• Log P: -1.2780491
• 摩尔折射率: 88.189 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.74
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7