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

• ChemBase编号: 566789
• 分子式: C19H22ClFN2O5S2
• 平均质量: 476.9697832
• 单一同位素质量: 476.06426971
• SMILES: c1(c(c2c(s1)CN(Cc1c(F)cccc1Cl)CC2)C(=O)OC)S(=O)(=O)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H22ClFN2O5S2/c1-27-9-7-22-30(25,26)19-17(18(24)28-2)12-6-8-23(11-16(12)29-19)10-13-14(20)4-3-5-15(13)21/h3-5,22H,6-11H2,1-2H3
• InChIKey: HHVZGUZOMYFADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-methoxyethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-methoxyethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-chloro-6-fluorobenzyl)-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: 7.7052517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2003565
• LogD (pH = 7.4): 3.1385322
• Log P: 3.2908366
• 摩尔折射率: 113.7173 cm^3
• 极化性: 44.372616 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 3.58
• LOG S: -3.25
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6