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

• ChemBase编号: 465993
• 分子式: C23H28N2O6S2
• 平均质量: 492.60822
• 单一同位素质量: 492.13887863
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(C(=O)C1Oc3c(C1)cccc3)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)C1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C23H28N2O6S2/c1-4-5-11-24(2)33(28,29)23-20(22(27)30-3)16-10-12-25(14-19(16)32-23)21(26)18-13-15-8-6-7-9-17(15)31-18/h6-9,18H,4-5,10-14H2,1-3H3
• InChIKey: MTJGHZHFCCONRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.642709
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.40981
• LogD (pH = 7.4): 3.40981
• Log P: 3.40981
• 摩尔折射率: 125.0985 cm^3
• 极化性: 49.096695 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.65
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 4