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

• ChemBase编号: 710092
• 分子式: C21H27ClN2O4S2
• 平均质量: 471.03308
• 单一同位素质量: 470.11007703
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1cc(Cl)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H27ClN2O4S2/c1-14(2)11-23(3)30(26,27)21-19(20(25)28-4)17-8-9-24(13-18(17)29-21)12-15-6-5-7-16(22)10-15/h5-7,10,14H,8-9,11-13H2,1-4H3
• InChIKey: FMMHUXTWXPLAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3-chlorophenyl)methyl]-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(3-chlorophenyl)methyl]-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-chlorobenzyl)-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): 4.3930206
• LogD (pH = 7.4): 4.6583986
• Log P: 4.6630893
• 摩尔折射率: 121.0983 cm^3
• 极化性: 47.527695 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: 4.71
• LOG S: -3.34
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5