N-(2-fluorophenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 214086
• 分子式: C23H22FNO4
• 平均质量: 395.4234832
• 单一同位素质量: 395.15328641
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1ccccc1F
• InChI: InChI=1S/C23H22FNO4/c1-13-15-10-14-8-9-23(2,3)29-19(14)12-20(15)28-22(27)16(13)11-21(26)25-18-7-5-4-6-17(18)24/h4-7,10,12H,8-9,11H2,1-3H3,(H,25,26)
• InChIKey: YUMQXKIPWHPKLC-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,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-(2-fluorophenyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164269996
• PubChem CID: 4869426

理论计算性质

• Acid pKa: 10.857832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2035713
• LogD (pH = 7.4): 4.2034225
• Log P: 4.203573
• 摩尔折射率: 108.3786 cm^3
• 极化性: 40.767883 Å^3
• 极化表面积: 64.63 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