methyl 2-(ethylsulfamoyl)-6-{[4-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 734858
• 分子式: C19H21F3N2O4S2
• 平均质量: 462.5062496
• 单一同位素质量: 462.08948382
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(C(F)(F)F)cc1)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O4S2/c1-3-23-30(26,27)18-16(17(25)28-2)14-8-9-24(11-15(14)29-18)10-12-4-6-13(7-5-12)19(20,21)22/h4-7,23H,3,8-11H2,1-2H3
• InChIKey: AFVYRZYVUOCXGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7182326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3737378
• LogD (pH = 7.4): 3.6667356
• Log P: 3.7335513
• 摩尔折射率: 108.3749 cm^3
• 极化性: 41.329765 Å^3
• 极化表面积: 75.71 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: 6
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.64
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4