methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2,2-dimethylpropanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 846451
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)Nc2c(c(ccc2)C)C)c(c2c(s1)CN(C(=O)C(C)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1C)C)C(=O)C(C)(C)C
• InChI: InChI=1S/C22H28N2O5S2/c1-13-8-7-9-16(14(13)2)23-31(27,28)20-18(19(25)29-6)15-10-11-24(12-17(15)30-20)21(26)22(3,4)5/h7-9,23H,10-12H2,1-6H3
• InChIKey: WEXPWLAFYZEZMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2,2-dimethylpropanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2,2-dimethylpropanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(2,3-dimethylphenyl)amino]sulfonyl}-6-(2,2-dimethylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.70832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.398204
• LogD (pH = 7.4): 3.6974084
• Log P: 4.577824
• 摩尔折射率: 120.8736 cm^3
• 极化性: 47.115665 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.23
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4