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

• ChemBase编号: 625186
• 分子式: C23H25FN2O5S2
• 平均质量: 492.5834032
• 单一同位素质量: 492.11889213
• SMILES: c1(c(c2c(s1)CN(C(=O)C1CC=CCC1)CC2)C(=O)OC)S(=O)(=O)NCc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)F)C(=O)C1CCC=CC1
• InChI: InChI=1S/C23H25FN2O5S2/c1-31-22(28)20-18-10-11-26(21(27)16-7-3-2-4-8-16)14-19(18)32-23(20)33(29,30)25-13-15-6-5-9-17(24)12-15/h2-3,5-6,9,12,16,25H,4,7-8,10-11,13-14H2,1H3
• InChIKey: RGXBJTXNTFMTOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6527643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7095456
• LogD (pH = 7.4): 3.5462875
• Log P: 3.7122421
• 摩尔折射率: 124.459 cm^3
• 极化性: 47.87003 Å^3
• 极化表面积: 92.78 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: 3.14
• LOG S: -5.44
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5