5-ethyl-3-(4-fluorophenyl)-9-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 187503
• 分子式: C20H15FO3
• 平均质量: 322.3297032
• 单一同位素质量: 322.10052256
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)occ2c1ccc(cc1)F
• Canonical SMILES: CCc1cc(=O)oc2c1cc1c(coc1c2C)c1ccc(cc1)F
• InChI: InChI=1S/C20H15FO3/c1-3-12-8-18(22)24-20-11(2)19-16(9-15(12)20)17(10-23-19)13-4-6-14(21)7-5-13/h4-10H,3H2,1-2H3
• InChIKey: IRHAPEVPQXIYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(4-fluorophenyl)-9-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 5-ethyl-3-(4-fluorophenyl)-9-methylfuro[3,2-g]chromen-7-one

登记号

• PubChem SID: 164243413
• PubChem CID: 933427

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.989795
• LogD (pH = 7.4): 4.989795
• Log P: 4.989795
• 摩尔折射率: 89.6665 cm^3
• 极化性: 36.12989 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 2
• 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