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

• ChemBase编号: 673512
• 分子式: C22H30N2O5S2
• 平均质量: 466.614
• 单一同位素质量: 466.15961407
• SMILES: c1(S(=O)(=O)NC(CC)C)c(c2c(s1)CN(Cc1cc(c(c(c1)C)O)C)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cc(C)c(c(c1)C)O)C
• InChI: InChI=1S/C22H30N2O5S2/c1-6-15(4)23-31(27,28)22-19(21(26)29-5)17-7-8-24(12-18(17)30-22)11-16-9-13(2)20(25)14(3)10-16/h9-10,15,23,25H,6-8,11-12H2,1-5H3
• InChIKey: BBHONVGIQHMBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(butan-2-yl)sulfamoyl]-6-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[(sec-butyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(sec-butylamino)sulfonyl]-6-(4-hydroxy-3,5-dimethylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.712594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.945107
• LogD (pH = 7.4): 4.438021
• Log P: 4.4933558
• 摩尔折射率: 123.4073 cm^3
• 极化性: 47.94406 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 4.38
• LOG S: -4.14
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5