2-{[2-(2-hydroxyethyl)morpholin-4-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 722393
• 分子式: C14H20N2O6S2
• 平均质量: 376.4484
• 单一同位素质量: 376.07627837
• SMILES: c1(S(=O)(=O)N2CC(OCC2)CCO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCCC1OCCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O6S2/c17-5-2-9-8-16(4-6-22-9)24(20,21)14-12(13(18)19)10-1-3-15-7-11(10)23-14/h9,15,17H,1-8H2,(H,18,19)
• InChIKey: QCZAIEVHXGFUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-hydroxyethyl)morpholin-4-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[2-(2-hydroxyethyl)morpholin-4-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[2-(2-hydroxyethyl)morpholin-4-yl]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8389282
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.8984697
• LogD (pH = 7.4): -2.9871814
• Log P: -2.899278
• 摩尔折射率: 87.7753 cm^3
• 极化性: 34.74343 Å^3
• 极化表面积: 116.17 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: 3
• Log P: -1.01
• LOG S: -1.08
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 4