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

• ChemBase编号: 665926
• 分子式: C24H24N2O5S2
• 平均质量: 484.58776
• 单一同位素质量: 484.11266388
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(C(=O)Cc1cc3c(cc1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H24N2O5S2/c1-31-23(28)22-19-10-11-26(14-20(19)32-24(22)33(29,30)25-18-8-9-18)21(27)13-15-6-7-16-4-2-3-5-17(16)12-15/h2-7,12,18,25H,8-11,13-14H2,1H3
• InChIKey: REEOSPAQXXPYMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6569266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3801973
• LogD (pH = 7.4): 3.2181523
• Log P: 3.3828676
• 摩尔折射率: 125.6945 cm^3
• 极化性: 50.313084 Å^3
• 极化表面积: 92.78 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: 2.98
• LOG S: -5.4
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5