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

• ChemBase编号: 738979
• 分子式: C22H29FN2O5S2
• 平均质量: 484.6044632
• 单一同位素质量: 484.15019226
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1c(ccc(c1)OC)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C22H29FN2O5S2/c1-14(2)11-24(3)32(27,28)22-20(21(26)30-5)17-8-9-25(13-19(17)31-22)12-15-10-16(29-4)6-7-18(15)23/h6-7,10,14H,8-9,11-13H2,1-5H3
• InChIKey: FQNUOCSDJLMJDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8718557
• LogD (pH = 7.4): 4.041422
• Log P: 4.0440755
• 摩尔折射率: 122.9731 cm^3
• 极化性: 47.887333 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.2
• LOG S: -2.75
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5