methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 492651
• 分子式: C23H32N2O5S2
• 平均质量: 480.64058
• 单一同位素质量: 480.17526413
• SMILES: c1(S(=O)(=O)NC(C)(C)C)c(c2c(s1)CN(Cc1cc(c(cc1C)OC)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC(C)(C)C)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C23H32N2O5S2/c1-14-11-18(29-6)15(2)10-16(14)12-25-9-8-17-19(13-25)31-22(20(17)21(26)30-7)32(27,28)24-23(3,4)5/h10-11,24H,8-9,12-13H2,1-7H3
• InChIKey: PURKOAKVLMBNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(tert-butylamino)sulfonyl]-6-(4-methoxy-2,5-dimethylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.708465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7757924
• LogD (pH = 7.4): 4.335716
• Log P: 4.385845
• 摩尔折射率: 128.0038 cm^3
• 极化性: 49.847042 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: 4.79
• LOG S: -3.87
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5