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

• ChemBase编号: 362661
• 分子式: C17H20N2O5S2
• 平均质量: 396.4811
• 单一同位素质量: 396.08136375
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C17H20N2O5S2/c1-24-12-4-2-3-11(9-12)5-8-19-26(22,23)17-15(16(20)21)13-6-7-18-10-14(13)25-17/h2-4,9,18-19H,5-8,10H2,1H3,(H,20,21)
• InChIKey: YORKECUEKBNOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-methoxyphenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(3-methoxyphenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[2-(3-methoxyphenyl)ethyl]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: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.47782895
• LogD (pH = 7.4): -0.57824975
• Log P: -0.47853273
• 摩尔折射率: 98.807 cm^3
• 极化性: 38.761677 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: 1.47
• LOG S: -3.35
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 6