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

• ChemBase编号: 571515
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C17H20N2O4S2/c1-11(12-5-3-2-4-6-12)9-19-25(22,23)17-15(16(20)21)13-7-8-18-10-14(13)24-17/h2-6,11,18-19H,7-10H2,1H3,(H,20,21)
• InChIKey: UXAWAAFFHVRALA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8395028
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.0448152
• LogD (pH = 7.4): -0.055636484
• Log P: 0.044111755
• 摩尔折射率: 96.8154 cm^3
• 极化性: 38.04472 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.6
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5