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

• ChemBase编号: 819667
• 分子式: C23H32N2O5S2
• 平均质量: 480.64058
• 单一同位素质量: 480.17526413
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1cc(c(cc1)OC)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C23H32N2O5S2/c1-15(2)12-24(4)32(27,28)23-21(22(26)30-6)18-9-10-25(14-20(18)31-23)13-17-7-8-19(29-5)16(3)11-17/h7-8,11,15H,9-10,12-14H2,1-6H3
• InChIKey: MIFWREMYMIHTIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8808663
• LogD (pH = 7.4): 4.4017553
• Log P: 4.414795
• 摩尔折射率: 127.7979 cm^3
• 极化性: 49.92209 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.21
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5