methyl 2-{[2-(3-fluorophenyl)ethyl]sulfamoyl}-6-(1,2-oxazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 581755
• 分子式: C21H20FN3O6S2
• 平均质量: 493.5284032
• 单一同位素质量: 493.0777556
• SMILES: c1(c(c2c(s1)CN(C(=O)c1oncc1)CC2)C(=O)OC)S(=O)(=O)NCCc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1cccc(c1)F)C(=O)c1ccno1
• InChI: InChI=1S/C21H20FN3O6S2/c1-30-20(27)18-15-7-10-25(19(26)16-6-8-23-31-16)12-17(15)32-21(18)33(28,29)24-9-5-13-3-2-4-14(22)11-13/h2-4,6,8,11,24H,5,7,9-10,12H2,1H3
• InChIKey: PZJWYXGYCFZBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(3-fluorophenyl)ethyl]sulfamoyl}-6-(1,2-oxazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(3-fluorophenyl)ethyl]sulfamoyl}-6-(1,2-oxazole-5-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(3-fluorophenyl)ethyl]amino}sulfonyl)-6-(5-isoxazolylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.666012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3854282
• LogD (pH = 7.4): 2.2260094
• Log P: 2.3880439
• 摩尔折射率: 118.8852 cm^3
• 极化性: 45.16255 Å^3
• 极化表面积: 118.81 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: 8
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.27
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 6