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

• ChemBase编号: 526919
• 分子式: C18H20F2N2O4S2
• 平均质量: 430.4892064
• 单一同位素质量: 430.08325557
• SMILES: c1(c(c2c(s1)CN(Cc1cc(c(cc1)F)F)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N2O4S2/c1-3-21-28(24,25)18-16(17(23)26-2)12-6-7-22(10-15(12)27-18)9-11-4-5-13(19)14(20)8-11/h4-5,8,21H,3,6-7,9-10H2,1-2H3
• InChIKey: ZPRZAOOWHOVCQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7137313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.090979
• LogD (pH = 7.4): 3.0823095
• Log P: 3.233277
• 摩尔折射率: 102.834 cm^3
• 极化性: 39.625896 Å^3
• 极化表面积: 75.71 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: 6
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.64
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4