N-(2-fluorophenyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 217498
• 分子式: C23H20FNO4
• 平均质量: 393.4076032
• 单一同位素质量: 393.13763635
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1c(F)cccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)Nc1ccccc1F
• InChI: InChI=1S/C23H20FNO4/c1-11-14(4)28-21-13(3)22-16(9-15(11)21)12(2)17(23(27)29-22)10-20(26)25-19-8-6-5-7-18(19)24/h5-9H,10H2,1-4H3,(H,25,26)
• InChIKey: UNBXAFZXTAKOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2-fluorophenyl)-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164273408
• PubChem CID: 4868841

理论计算性质

• Acid pKa: 10.845538
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5651608
• LogD (pH = 7.4): 4.565008
• Log P: 4.565163
• 摩尔折射率: 109.021 cm^3
• 极化性: 41.338326 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3
• 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