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

• ChemBase编号: 451343
• 分子式: C22H30N2O4S2
• 平均质量: 450.6146
• 单一同位素质量: 450.16469945
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1cc(ccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C22H30N2O4S2/c1-15(2)12-23(4)30(26,27)22-20(21(25)28-5)18-9-10-24(14-19(18)29-22)13-17-8-6-7-16(3)11-17/h6-8,11,15H,9-10,12-14H2,1-5H3
• InChIKey: UWJMESSIECXYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3-methylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3-methylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[isobutyl(methyl)amino]sulfonyl}-6-(3-methylbenzyl)-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): 3.8907752
• LogD (pH = 7.4): 4.5521216
• Log P: 4.572466
• 摩尔折射率: 121.3347 cm^3
• 极化性: 47.385895 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.16
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5