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

• ChemBase编号: 412501
• 分子式: C20H23F3N2O5S2
• 平均质量: 492.5322296
• 单一同位素质量: 492.10004851
• SMILES: c1(c(c2c(s1)CN(Cc1cc(C(F)(F)F)ccc1)CC2)C(=O)OC)S(=O)(=O)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O5S2/c1-29-9-7-24-32(27,28)19-17(18(26)30-2)15-6-8-25(12-16(15)31-19)11-13-4-3-5-14(10-13)20(21,22)23/h3-5,10,24H,6-9,11-12H2,1-2H3
• InChIKey: GKBJFNCIZVRFMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.706922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1774855
• LogD (pH = 7.4): 3.2667005
• Log P: 3.4219384
• 摩尔折射率: 114.6698 cm^3
• 极化性: 43.906273 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.03
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6