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

• ChemBase编号: 342547
• 分子式: C22H24N2O6S2
• 平均质量: 476.56576
• 单一同位素质量: 476.1075785
• SMILES: c1(S(=O)(=O)NC(CC)C)c(c2c(s1)CN(C(=O)c1oc3c(c1)cccc3)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C22H24N2O6S2/c1-4-13(2)23-32(27,28)22-19(21(26)29-3)15-9-10-24(12-18(15)31-22)20(25)17-11-14-7-5-6-8-16(14)30-17/h5-8,11,13,23H,4,9-10,12H2,1-3H3
• InChIKey: XFVNTTQGZUKCPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(1-benzofuran-2-carbonyl)-2-[(butan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(1-benzofuran-2-carbonyl)-2-[(sec-butyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(1-benzofuran-2-ylcarbonyl)-2-[(sec-butylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6578126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.320026
• LogD (pH = 7.4): 3.1582384
• Log P: 3.322691
• 摩尔折射率: 120.3917 cm^3
• 极化性: 47.76631 Å^3
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.29
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 4