methyl 2-(cyclopropylsulfamoyl)-6-(naphthalen-2-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 587141
• 分子式: C23H24N2O4S2
• 平均质量: 456.57766
• 单一同位素质量: 456.11774926
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(Cc1cc3c(cc1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H24N2O4S2/c1-29-22(26)21-19-10-11-25(13-15-6-7-16-4-2-3-5-17(16)12-15)14-20(19)30-23(21)31(27,28)24-18-8-9-18/h2-7,12,18,24H,8-11,13-14H2,1H3
• InChIKey: SHEXQUMJIRGKAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopropylsulfamoyl)-6-(naphthalen-2-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopropylsulfamoyl)-6-(naphthalen-2-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopropylamino)sulfonyl]-6-(2-naphthylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7180076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2538183
• LogD (pH = 7.4): 3.8658965
• Log P: 3.9101057
• 摩尔折射率: 121.314 cm^3
• 极化性: 48.687122 Å^3
• 极化表面积: 75.71 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: 6
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.25
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5