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

• ChemBase编号: 636022
• 分子式: C24H25FN2O4S2
• 平均质量: 488.5947032
• 单一同位素质量: 488.12397751
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C24H25FN2O4S2/c1-31-23(28)22-19-12-14-27(15-17-7-3-2-4-8-17)16-21(19)32-24(22)33(29,30)26-13-11-18-9-5-6-10-20(18)25/h2-10,26H,11-16H2,1H3
• InChIKey: QZNMKJIMOGKTNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7192626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.171552
• LogD (pH = 7.4): 4.5823026
• Log P: 4.6423836
• 摩尔折射率: 127.2366 cm^3
• 极化性: 49.37578 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.25
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7