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

• ChemBase编号: 428275
• 分子式: C13H18N2O6S2
• 平均质量: 362.42182
• 单一同位素质量: 362.06062831
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC1OCCOC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCC1COCCO1
• InChI: InChI=1S/C13H18N2O6S2/c16-12(17)11-9-1-2-14-6-10(9)22-13(11)23(18,19)15-5-8-7-20-3-4-21-8/h8,14-15H,1-7H2,(H,16,17)
• InChIKey: ZTBLOZATVUNCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,4-dioxan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(1,4-dioxan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(1,4-dioxan-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: 2.8394847
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.5390003
• LogD (pH = 7.4): -2.639693
• Log P: -2.5397012
• 摩尔折射率: 82.7644 cm^3
• 极化性: 32.994698 Å^3
• 极化表面积: 113.96 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: 3
• Log P: -0.93
• LOG S: -1.05
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 4