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

• ChemBase编号: 454264
• 分子式: C23H27N3O4S2
• 平均质量: 473.60818
• 单一同位素质量: 473.14429836
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(Cc1c3c(nccc3)ccc1)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc2c1cccn2)CC
• InChI: InChI=1S/C23H27N3O4S2/c1-4-26(5-2)32(28,29)23-21(22(27)30-3)18-11-13-25(15-20(18)31-23)14-16-8-6-10-19-17(16)9-7-12-24-19/h6-10,12H,4-5,11,13-15H2,1-3H3
• InChIKey: WRYOBHWRSKYYCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7517488
• LogD (pH = 7.4): 3.6463633
• Log P: 3.686012
• 摩尔折射率: 125.9678 cm^3
• 极化性: 50.37464 Å^3
• 极化表面积: 79.81 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: 0
• Log P: 3.49
• LOG S: -2.63
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4