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

• ChemBase编号: 680435
• 分子式: C21H23FN2O5S2
• 平均质量: 466.5461232
• 单一同位素质量: 466.10324207
• SMILES: c1(c(c2c(s1)CN(C(=O)CCC=C)CC2)C(=O)OC)S(=O)(=O)NCc1cc(F)ccc1
• Canonical SMILES: C=CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C21H23FN2O5S2/c1-3-4-8-18(25)24-10-9-16-17(13-24)30-21(19(16)20(26)29-2)31(27,28)23-12-14-6-5-7-15(22)11-14/h3,5-7,11,23H,1,4,8-10,12-13H2,2H3
• InChIKey: DMQYQVKDRGRJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3-fluorophenyl)methyl]sulfamoyl}-6-(pent-4-enoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[(3-fluorophenyl)methyl]sulfamoyl}-6-(pent-4-enoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3-fluorobenzyl)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: 7.6527643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2436507
• LogD (pH = 7.4): 3.0803921
• Log P: 3.2463467
• 摩尔折射率: 116.0132 cm^3
• 极化性: 44.927162 Å^3
• 极化表面积: 92.78 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: 2.7
• LOG S: -4.97
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7