methyl 6-(1-methylcyclopropanecarbonyl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 339339
• 分子式: C22H26N2O5S2
• 平均质量: 462.58224
• 单一同位素质量: 462.12831394
• SMILES: c1(c(c2c(s1)CN(C(=O)C1(CC1)C)CC2)C(=O)OC)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1)C(=O)C1(C)CC1
• InChI: InChI=1S/C22H26N2O5S2/c1-22(10-11-22)21(26)24-13-9-16-17(14-24)30-20(18(16)19(25)29-2)31(27,28)23-12-8-15-6-4-3-5-7-15/h3-7,23H,8-14H2,1-2H3
• InChIKey: CRRAPYMRVHSHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(1-methylcyclopropanecarbonyl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(1-methylcyclopropanecarbonyl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(1-methylcyclopropyl)carbonyl]-2-{[(2-phenylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6660237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4398158
• LogD (pH = 7.4): 3.2804005
• Log P: 3.4424314
• 摩尔折射率: 118.579 cm^3
• 极化性: 46.55334 Å^3
• 极化表面积: 92.78 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: 1
• Log P: 2.65
• LOG S: -4.69
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6