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

• ChemBase编号: 551669
• 分子式: C22H25FN2O5S2
• 平均质量: 480.5727032
• 单一同位素质量: 480.11889213
• SMILES: c1(c(c2c(s1)CN(C(=O)CCC=C)CC2)C(=O)OC)S(=O)(=O)NCCc1ccc(F)cc1
• Canonical SMILES: C=CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O5S2/c1-3-4-5-19(26)25-13-11-17-18(14-25)31-22(20(17)21(27)30-2)32(28,29)24-12-10-15-6-8-16(23)9-7-15/h3,6-9,24H,1,4-5,10-14H2,2H3
• InChIKey: NXEKDIDQJCMKGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.666024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5323925
• LogD (pH = 7.4): 3.372977
• Log P: 3.535008
• 摩尔折射率: 120.7682 cm^3
• 极化性: 46.755802 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.47
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 8