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

• ChemBase编号: 754639
• 分子式: C22H30N2O5S2
• 平均质量: 466.614
• 单一同位素质量: 466.15961407
• SMILES: c1(S(=O)(=O)NC(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)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C22H30N2O5S2/c1-13(2)23-31(26,27)22-20(21(25)29-6)17-7-8-24(12-19(17)30-22)11-16-9-15(4)18(28-5)10-14(16)3/h9-10,13,23H,7-8,11-12H2,1-6H3
• InChIKey: UVXBYYBIQYDRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-[(propan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(isopropylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(isopropylamino)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: 7.717433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.494804
• LogD (pH = 7.4): 4.0577087
• Log P: 4.1065497
• 摩尔折射率: 123.3656 cm^3
• 极化性: 48.012714 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: 4.39
• LOG S: -4.07
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4