methyl 2-{[(4-fluorophenyl)methyl]sulfamoyl}-6-(thian-4-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 472708
• 分子式: C21H25FN2O4S3
• 平均质量: 484.6276032
• 单一同位素质量: 484.09604851
• SMILES: c1(c(c2c(s1)CN(CC2)C1CCSCC1)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C1CCSCC1
• InChI: InChI=1S/C21H25FN2O4S3/c1-28-20(25)19-17-6-9-24(16-7-10-29-11-8-16)13-18(17)30-21(19)31(26,27)23-12-14-2-4-15(22)5-3-14/h2-5,16,23H,6-13H2,1H3
• InChIKey: KONHJELJMAPMRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.751753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.316405
• LogD (pH = 7.4): 3.3435755
• Log P: 3.32147
• 摩尔折射率: 122.3221 cm^3
• 极化性: 47.69329 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.01
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5