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

• ChemBase编号: 816457
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(Cc1c(c(c(cc1)OC)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C22H28N2O5S2/c1-13-14(2)18(28-3)8-5-15(13)11-24-10-9-17-19(12-24)30-22(20(17)21(25)29-4)31(26,27)23-16-6-7-16/h5,8,16,23H,6-7,9-12H2,1-4H3
• InChIKey: YFSGRDZLZNTIMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.715848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.184831
• LogD (pH = 7.4): 3.7492628
• Log P: 3.7981496
• 摩尔折射率: 121.4094 cm^3
• 极化性: 47.29544 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: 3.85
• LOG S: -3.68
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5