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

• ChemBase编号: 323788
• 分子式: C16H18N2O4S2
• 平均质量: 366.45512
• 单一同位素质量: 366.07079907
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCc1ccccc1
• InChI: InChI=1S/C16H18N2O4S2/c19-15(20)14-12-7-8-17-10-13(12)23-16(14)24(21,22)18-9-6-11-4-2-1-3-5-11/h1-5,17-18H,6-10H2,(H,19,20)
• InChIKey: WYVOAJWFZOJORI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8395054
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3201577
• LogD (pH = 7.4): -0.42057848
• Log P: -0.32086146
• 摩尔折射率: 92.3438 cm^3
• 极化性: 36.214493 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: 1.56
• LOG S: -3.2
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5