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

• ChemBase编号: 793460
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(c(c2c(s1)CN(Cc1cc3c(OCC3)cc1)CC2)C(=O)OC)S(=O)(=O)NCC(C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC(C)C)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H28N2O5S2/c1-14(2)11-23-31(26,27)22-20(21(25)28-3)17-6-8-24(13-19(17)30-22)12-15-4-5-18-16(10-15)7-9-29-18/h4-5,10,14,23H,6-9,11-13H2,1-3H3
• InChIKey: BZZHLLOTNZHZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(2-methylpropyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(isobutylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.718157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1950243
• LogD (pH = 7.4): 3.5554018
• Log P: 3.6186519
• 摩尔折射率: 121.1696 cm^3
• 极化性: 47.36721 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 4.19
• LOG S: -4.11
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5