methyl 6-[(2-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylbutyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 595099
• 分子式: C22H29FN2O5S2
• 平均质量: 484.6044632
• 单一同位素质量: 484.15019226
• SMILES: c1(c(c2c(s1)CN(Cc1c(cc(cc1)OC)F)CC2)C(=O)OC)S(=O)(=O)NCCC(C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC(C)C)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C22H29FN2O5S2/c1-14(2)7-9-24-32(27,28)22-20(21(26)30-4)17-8-10-25(13-19(17)31-22)12-15-5-6-16(29-3)11-18(15)23/h5-6,11,14,24H,7-10,12-13H2,1-4H3
• InChIKey: TWAFTDIHEXPULR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7130375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.026146
• LogD (pH = 7.4): 4.0354633
• Log P: 4.187014
• 摩尔折射率: 122.7544 cm^3
• 极化性: 47.887493 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: 4.87
• LOG S: -4.08
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6