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

• ChemBase编号: 319597
• 分子式: C14H21N3O5S2
• 平均质量: 375.46364
• 单一同位素质量: 375.09226279
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCN1CCOCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCN1CCOCC1
• InChI: InChI=1S/C14H21N3O5S2/c18-13(19)12-10-1-2-15-9-11(10)23-14(12)24(20,21)16-3-4-17-5-7-22-8-6-17/h15-16H,1-9H2,(H,18,19)
• InChIKey: FIYOUJWNMIOYKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.57629
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.62869
• LogD (pH = 7.4): -2.6348414
• Log P: -2.5681868
• 摩尔折射率: 90.0698 cm^3
• 极化性: 35.5846 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.88
• LOG S: -1.19
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5