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

• ChemBase编号: 216174
• 分子式: C25H26FNO5
• 平均质量: 439.4760432
• 单一同位素质量: 439.17950116
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCc1ccccc1F
• InChI: InChI=1S/C25H26FNO5/c1-15-12-22(29)31-24-17-8-10-25(2,3)32-19(17)13-20(23(15)24)30-14-21(28)27-11-9-16-6-4-5-7-18(16)26/h4-7,12-13H,8-11,14H2,1-3H3,(H,27,28)
• InChIKey: OEFAEBAJZISZMM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272084
• PubChem CID: 16406614

理论计算性质

• Acid pKa: 14.27338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9995735
• LogD (pH = 7.4): 3.9995735
• Log P: 3.9995735
• 摩尔折射率: 118.1121 cm^3
• 极化性: 45.152645 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6
• 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