methyl 2-(ethylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 661787
• 分子式: C21H28N2O5S2
• 平均质量: 452.58742
• 单一同位素质量: 452.14396401
• SMILES: c1(c(c2c(s1)CN(Cc1cc(c(cc1C)OC)C)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H28N2O5S2/c1-6-22-30(25,26)21-19(20(24)28-5)16-7-8-23(12-18(16)29-21)11-15-9-14(3)17(27-4)10-13(15)2/h9-10,22H,6-8,11-12H2,1-5H3
• InChIKey: GCESVFMIQWCVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(ethylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(ethylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(ethylamino)sulfonyl]-6-(4-methoxy-2,5-dimethylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.726411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0778167
• LogD (pH = 7.4): 3.6436713
• Log P: 3.691234
• 摩尔折射率: 118.9468 cm^3
• 极化性: 46.179237 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 4.08
• LOG S: -3.83
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4