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

• ChemBase编号: 603810
• 分子式: C14H20N2O5S2
• 平均质量: 360.449
• 单一同位素质量: 360.08136375
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC1CCOCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCC1CCOCC1
• InChI: InChI=1S/C14H20N2O5S2/c17-13(18)12-10-1-4-15-8-11(10)22-14(12)23(19,20)16-7-9-2-5-21-6-3-9/h9,15-16H,1-8H2,(H,17,18)
• InChIKey: LMCHBUDRUMRLNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8395057
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9115052
• LogD (pH = 7.4): -2.0119202
• Log P: -1.912209
• 摩尔折射率: 86.2697 cm^3
• 极化性: 34.05658 Å^3
• 极化表面积: 104.73 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: 3
• Log P: -0.2
• LOG S: -1.66
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4