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

• ChemBase编号: 655640
• 分子式: C23H32N2O4S2
• 平均质量: 464.64118
• 单一同位素质量: 464.18034951
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1c(ccc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1cc(C)ccc1C
• InChI: InChI=1S/C23H32N2O4S2/c1-15(2)12-24(5)31(27,28)23-21(22(26)29-6)19-9-10-25(14-20(19)30-23)13-18-11-16(3)7-8-17(18)4/h7-8,11,15H,9-10,12-14H2,1-6H3
• InChIKey: VRBODGHWSAIHJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.18681
• LogD (pH = 7.4): 5.0495033
• Log P: 5.0858874
• 摩尔折射率: 126.3759 cm^3
• 极化性: 49.14688 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.95
• LOG S: -3.38
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5