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

• ChemBase编号: 509493
• 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)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H18N2O5S2/c1-23-11-4-2-3-10(7-11)8-18-25(21,22)16-14(15(19)20)12-5-6-17-9-13(12)24-16/h2-4,7,17-18H,5-6,8-9H2,1H3,(H,19,20)
• InChIKey: HQHKHFQSXDSHLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394413
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.76648897
• LogD (pH = 7.4): -0.8674244
• Log P: -0.7671874
• 摩尔折射率: 94.052 cm^3
• 极化性: 36.93243 Å^3
• 极化表面积: 104.73 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: 6
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.89
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 5