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

• ChemBase编号: 850463
• 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(Cc1cnccc1)CC2)C(=O)OC)S(=O)(=O)NCCc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C23H24FN3O4S2/c1-31-22(28)21-19-8-11-27(14-17-5-3-9-25-13-17)15-20(19)32-23(21)33(29,30)26-10-7-16-4-2-6-18(24)12-16/h2-6,9,12-13,26H,7-8,10-11,14-15H2,1H3
• InChIKey: ALYTZDHYWSCZCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.71346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2501245
• LogD (pH = 7.4): 3.3748856
• Log P: 3.5292292
• 摩尔折射率: 125.0797 cm^3
• 极化性: 48.51074 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: -4.44
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7