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

• ChemBase编号: 572229
• 分子式: C23H30N2O5S2
• 平均质量: 478.6247
• 单一同位素质量: 478.15961407
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(Cc1cc3c(OCC3)cc1)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C23H30N2O5S2/c1-4-5-10-24(2)32(27,28)23-21(22(26)29-3)18-8-11-25(15-20(18)31-23)14-16-6-7-19-17(13-16)9-12-30-19/h6-7,13H,4-5,8-12,14-15H2,1-3H3
• InChIKey: WFQGSDSHAZRLOG-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-5-ylmethyl)-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-5-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[butyl(methyl)amino]sulfonyl}-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.503009
• LogD (pH = 7.4): 4.008479
• Log P: 4.020858
• 摩尔折射率: 126.1957 cm^3
• 极化性: 49.20076 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 4.18
• LOG S: -3.27
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5