methyl 2-(cyclopropylsulfamoyl)-6-(3-phenyl-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 723095
• 分子式: C22H21N3O6S2
• 平均质量: 487.54864
• 单一同位素质量: 487.08717741
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(C(=O)c1cc(no1)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H21N3O6S2/c1-30-21(27)19-15-9-10-25(12-18(15)32-22(19)33(28,29)24-14-7-8-14)20(26)17-11-16(23-31-17)13-5-3-2-4-6-13/h2-6,11,14,24H,7-10,12H2,1H3
• InChIKey: SDBUWPMGQRRENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopropylsulfamoyl)-6-(3-phenyl-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopropylsulfamoyl)-6-(3-phenyl-1,2-oxazole-5-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopropylamino)sulfonyl]-6-[(3-phenyl-5-isoxazolyl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6569147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.728177
• LogD (pH = 7.4): 2.5661287
• Log P: 2.7308478
• 摩尔折射率: 121.2766 cm^3
• 极化性: 47.78905 Å^3
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.33
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 5