methyl 6-(cyclopent-1-ene-1-carbonyl)-2-{[2-(4-fluorophenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 663361
• 分子式: C23H25FN2O5S2
• 平均质量: 492.5834032
• 单一同位素质量: 492.11889213
• SMILES: c1(c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC)S(=O)(=O)NCCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccc(cc1)F)C(=O)C1=CCCC1
• InChI: InChI=1S/C23H25FN2O5S2/c1-31-22(28)20-18-11-13-26(21(27)16-4-2-3-5-16)14-19(18)32-23(20)33(29,30)25-12-10-15-6-8-17(24)9-7-15/h4,6-9,25H,2-3,5,10-14H2,1H3
• InChIKey: APBLAELKTVOCHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-{[2-(4-fluorophenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-{[2-(4-fluorophenyl)ethyl]sulfamoyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(1-cyclopenten-1-ylcarbonyl)-2-({[2-(4-fluorophenyl)ethyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6660132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7660277
• LogD (pH = 7.4): 3.60661
• Log P: 3.768644
• 摩尔折射率: 124.3723 cm^3
• 极化性: 47.87209 Å^3
• 极化表面积: 92.78 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: 3.61
• LOG S: -6.47
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6