2-[methyl(oxan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 547656
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: c1(S(=O)(=O)N(CC2OCCCC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C15H22N2O5S2/c1-17(9-10-4-2-3-7-22-10)24(20,21)15-13(14(18)19)11-5-6-16-8-12(11)23-15/h10,16H,2-9H2,1H3,(H,18,19)
• InChIKey: IWASWRCQNRTTMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8390028
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2464385
• LogD (pH = 7.4): -1.3349806
• Log P: -1.2472488
• 摩尔折射率: 90.7286 cm^3
• 极化性: 35.878544 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.31
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4