methyl 2-(diethylsulfamoyl)-6-(2-phenoxypropanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 327877
• 分子式: C22H28N2O6S2
• 平均质量: 480.59752
• 单一同位素质量: 480.13887863
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)C(Oc1ccccc1)C)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)C(Oc1ccccc1)C)CC
• InChI: InChI=1S/C22H28N2O6S2/c1-5-24(6-2)32(27,28)22-19(21(26)29-4)17-12-13-23(14-18(17)31-22)20(25)15(3)30-16-10-8-7-9-11-16/h7-11,15H,5-6,12-14H2,1-4H3
• InChIKey: FSBYAEVOKUWCPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-(2-phenoxypropanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-(2-phenoxypropanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-(2-phenoxypropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 17.236656
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1164463
• LogD (pH = 7.4): 3.1164463
• Log P: 3.1164463
• 摩尔折射率: 122.1611 cm^3
• 极化性: 47.983383 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.99
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5