methyl 6-[1-(4-fluorophenyl)propan-2-yl]-2-[(2-methoxyethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 694760
• 分子式: C21H27FN2O5S2
• 平均质量: 470.5778832
• 单一同位素质量: 470.13454219
• SMILES: c1(c(c2c(s1)CN(C(Cc1ccc(F)cc1)C)CC2)C(=O)OC)S(=O)(=O)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H27FN2O5S2/c1-14(12-15-4-6-16(22)7-5-15)24-10-8-17-18(13-24)30-21(19(17)20(25)29-3)31(26,27)23-9-11-28-2/h4-7,14,23H,8-13H2,1-3H3
• InChIKey: QSYPYIPMZPKBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[1-(4-fluorophenyl)propan-2-yl]-2-[(2-methoxyethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[1-(4-fluorophenyl)propan-2-yl]-2-[(2-methoxyethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[2-(4-fluorophenyl)-1-methylethyl]-2-{[(2-methoxyethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.765474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.065578
• LogD (pH = 7.4): 3.1393669
• Log P: 3.1055014
• 摩尔折射率: 118.0863 cm^3
• 极化性: 46.004898 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: 3.75
• LOG S: -3.66
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7