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

• ChemBase编号: 442540
• 分子式: C21H27ClN2O5S2
• 平均质量: 487.03248
• 单一同位素质量: 486.10499165
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1cc(c(cc1)O)Cl)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C21H27ClN2O5S2/c1-13(2)10-23(3)31(27,28)21-19(20(26)29-4)15-7-8-24(12-18(15)30-21)11-14-5-6-17(25)16(22)9-14/h5-6,9,13,25H,7-8,10-12H2,1-4H3
• InChIKey: CKALSPWHVFYTDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.92718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.153968
• LogD (pH = 7.4): 4.2439036
• Log P: 4.359524
• 摩尔折射率: 123.0792 cm^3
• 极化性: 48.19217 Å^3
• 极化表面积: 87.15 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: 4.01
• LOG S: -3.83
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5