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

• ChemBase编号: 621613
• 分子式: C21H22F2N2O5S2
• 平均质量: 484.5365864
• 单一同位素质量: 484.09382025
• SMILES: c1(c(c2c(s1)CN(C(=O)CCC=C)CC2)C(=O)OC)S(=O)(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: C=CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H22F2N2O5S2/c1-3-4-5-18(26)25-9-8-14-17(12-25)31-21(19(14)20(27)30-2)32(28,29)24-11-13-6-7-15(22)16(23)10-13/h3,6-7,10,24H,1,4-5,8-9,11-12H2,2H3
• InChIKey: JCEGGCHEJGBAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3,4-difluorophenyl)methyl]sulfamoyl}-6-(pent-4-enoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[(3,4-difluorophenyl)methyl]sulfamoyl}-6-(pent-4-enoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3,4-difluorobenzyl)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): 3.3863525
• LogD (pH = 7.4): 3.223094
• Log P: 3.3890488
• 摩尔折射率: 116.2296 cm^3
• 极化性: 44.69698 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: 2.77
• LOG S: -5.29
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7