methyl 6-[(2,4-difluorophenyl)methyl]-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 313346
• 分子式: C20H24F2N2O5S2
• 平均质量: 474.5417664
• 单一同位素质量: 474.10947032
• SMILES: c1(S(=O)(=O)NC(COC)C)c(c2c(s1)CN(Cc1c(cc(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C20H24F2N2O5S2/c1-12(11-28-2)23-31(26,27)20-18(19(25)29-3)15-6-7-24(10-17(15)30-20)9-13-4-5-14(21)8-16(13)22/h4-5,8,12,23H,6-7,9-11H2,1-3H3
• InChIKey: UVSFXPXQLJTCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2,4-difluorophenyl)methyl]-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2,4-difluorophenyl)methyl]-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,4-difluorobenzyl)-2-{[(2-methoxy-1-methylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6961083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.141735
• LogD (pH = 7.4): 3.0909414
• Log P: 3.2460687
• 摩尔折射率: 113.5477 cm^3
• 极化性: 44.01966 Å^3
• 极化表面积: 84.94 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: 3.32
• LOG S: -3.39
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6