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

• ChemBase编号: 505720
• 分子式: C22H25FN2O6S2
• 平均质量: 496.5721032
• 单一同位素质量: 496.11380675
• SMILES: c1(c(c2c(s1)CN(C(=O)C1OCCC1)CC2)C(=O)OC)S(=O)(=O)NCCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccc(cc1)F)C(=O)C1CCCO1
• InChI: InChI=1S/C22H25FN2O6S2/c1-30-21(27)19-16-9-11-25(20(26)17-3-2-12-31-17)13-18(16)32-22(19)33(28,29)24-10-8-14-4-6-15(23)7-5-14/h4-7,17,24H,2-3,8-13H2,1H3
• InChIKey: DXIRMTCIJGXQLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.666023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6903398
• LogD (pH = 7.4): 2.5309236
• Log P: 2.692955
• 摩尔折射率: 120.6349 cm^3
• 极化性: 47.039925 Å^3
• 极化表面积: 102.01 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: 2.84
• LOG S: -4.46
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6