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

• ChemBase编号: 448234
• 分子式: C21H25FN2O5S2
• 平均质量: 468.5620032
• 单一同位素质量: 468.11889213
• SMILES: c1(c(c2c(s1)CN(Cc1c(F)cccc1)CC2)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCO1)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN2O5S2/c1-28-20(25)19-16-8-9-24(12-14-5-2-3-7-17(14)22)13-18(16)30-21(19)31(26,27)23-11-15-6-4-10-29-15/h2-3,5,7,15,23H,4,6,8-13H2,1H3
• InChIKey: HFTQAHFXABXICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2-fluorophenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2-fluorophenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-fluorobenzyl)-2-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7057743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9277122
• LogD (pH = 7.4): 2.9973042
• Log P: 3.1523564
• 摩尔折射率: 116.1237 cm^3
• 极化性: 45.364918 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.7
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6