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

• ChemBase编号: 521750
• 分子式: C16H18N2O5S2
• 平均质量: 382.45452
• 单一同位素质量: 382.06571369
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCOc1ccccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCOc1ccccc1
• InChI: InChI=1S/C16H18N2O5S2/c19-15(20)14-12-6-7-17-10-13(12)24-16(14)25(21,22)18-8-9-23-11-4-2-1-3-5-11/h1-5,17-18H,6-10H2,(H,19,20)
• InChIKey: QRMOAJICVSCHGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394876
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6892419
• LogD (pH = 7.4): -0.7898927
• Log P: -0.6899433
• 摩尔折射率: 93.5284 cm^3
• 极化性: 36.93699 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.28
• LOG S: -3.08
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 6