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

• ChemBase编号: 216716
• 分子式: C25H26FNO4
• 平均质量: 423.4766432
• 单一同位素质量: 423.18458654
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCc1ccccc1F
• InChI: InChI=1S/C25H26FNO4/c1-15-18-12-17-8-10-25(2,3)31-21(17)14-22(18)30-24(29)19(15)13-23(28)27-11-9-16-6-4-5-7-20(16)26/h4-7,12,14H,8-11,13H2,1-3H3,(H,27,28)
• InChIKey: QMRRUIAUYOUQEX-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,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164272626
• PubChem CID: 8016294

理论计算性质

• Acid pKa: 14.4323845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.199139
• LogD (pH = 7.4): 4.199139
• Log P: 4.199139
• 摩尔折射率: 116.1878 cm^3
• 极化性: 44.4504 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 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