methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-(thiolan-3-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 643805
• 分子式: C21H25FN2O4S3
• 平均质量: 484.6276032
• 单一同位素质量: 484.09604851
• SMILES: c1(c(c2c(s1)CN(CC2)C1CCSC1)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1F)C1CSCC1
• InChI: InChI=1S/C21H25FN2O4S3/c1-28-20(25)19-16-7-10-24(15-8-11-29-13-15)12-18(16)30-21(19)31(26,27)23-9-6-14-4-2-3-5-17(14)22/h2-5,15,23H,6-13H2,1H3
• InChIKey: DACDVBYSTVGUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-(thiolan-3-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-(thiolan-3-yl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(2-fluorophenyl)ethyl]amino}sulfonyl)-6-(tetrahydro-3-thienyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.72544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.898442
• LogD (pH = 7.4): 3.483841
• Log P: 3.5297496
• 摩尔折射率: 122.3657 cm^3
• 极化性: 47.69573 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.05
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6