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

• ChemBase编号: 485727
• 分子式: C23H32N2O5S2
• 平均质量: 480.64058
• 单一同位素质量: 480.17526413
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(Cc1c(c(c(cc1)OC)C)C)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(c(c1C)C)OC)CC
• InChI: InChI=1S/C23H32N2O5S2/c1-7-25(8-2)32(27,28)23-21(22(26)30-6)18-11-12-24(14-20(18)31-23)13-17-9-10-19(29-5)16(4)15(17)3/h9-10H,7-8,11-14H2,1-6H3
• InChIKey: YEEZAGCYEVEPEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.42
• LOG S: -2.52
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 128.5921 cm^3
• 极化性: 49.84725 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6614783
• LogD (pH = 7.4): 4.3738465
• Log P: 4.3975286