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

• ChemBase编号: 614526
• 分子式: C23H24FN3O4S2
• 平均质量: 489.5827632
• 单一同位素质量: 489.11922648
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccncc1)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C23H24FN3O4S2/c1-31-22(28)21-18-9-13-27(14-16-6-10-25-11-7-16)15-20(18)32-23(21)33(29,30)26-12-8-17-4-2-3-5-19(17)24/h2-7,10-11,26H,8-9,12-15H2,1H3
• InChIKey: SIPLDWKLFLCOIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.714157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1996083
• LogD (pH = 7.4): 3.373632
• Log P: 3.5292292
• 摩尔折射率: 125.0797 cm^3
• 极化性: 48.51041 Å^3
• 极化表面积: 88.6 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: 7
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.53
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7