2-[(1,4-dioxan-2-ylmethyl)(methyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 776831
• 分子式: C14H20N2O6S2
• 平均质量: 376.4484
• 单一同位素质量: 376.07627837
• SMILES: c1(S(=O)(=O)N(CC2OCCOC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C14H20N2O6S2/c1-16(7-9-8-21-4-5-22-9)24(19,20)14-12(13(17)18)10-2-3-15-6-11(10)23-14/h9,15H,2-8H2,1H3,(H,17,18)
• InChIKey: DTLAKAMERLEYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(1,4-dioxan-2-ylmethyl)(methyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8390024
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.315305
• LogD (pH = 7.4): -2.4038494
• Log P: -2.3161154
• 摩尔折射率: 87.6611 cm^3
• 极化性: 34.81049 Å^3
• 极化表面积: 105.17 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: -0.34
• LOG S: -1.65
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 4