N-(2-fluorophenyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 213782
• 分子式: C23H22FNO5
• 平均质量: 411.4228832
• 单一同位素质量: 411.14820103
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C23H22FNO5/c1-13-10-20(27)29-22-14-8-9-23(2,3)30-17(14)11-18(21(13)22)28-12-19(26)25-16-7-5-4-6-15(16)24/h4-7,10-11H,8-9,12H2,1-3H3,(H,25,26)
• InChIKey: JNYYISNOBJFYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-(2-fluorophenyl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164269692
• PubChem CID: 4868923

理论计算性质

• Acid pKa: 11.212385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.004007
• LogD (pH = 7.4): 4.003944
• Log P: 4.004008
• 摩尔折射率: 110.3029 cm^3
• 极化性: 41.47551 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds