4,9-dimethoxy-7-(trifluoromethyl)-5H-furo[3,2-g]chromen-5-one

• ChemBase编号: 188782
• 分子式: C14H9F3O5
• 平均质量: 314.2134696
• 单一同位素质量: 314.04020805
• SMILES: c12c(oc(cc2=O)C(F)(F)F)c(c2c(c1OC)cco2)OC
• Canonical SMILES: COc1c2oc(cc(=O)c2c(c2c1occ2)OC)C(F)(F)F
• InChI: InChI=1S/C14H9F3O5/c1-19-10-6-3-4-21-11(6)13(20-2)12-9(10)7(18)5-8(22-12)14(15,16)17/h3-5H,1-2H3
• InChIKey: NSYPJSPCYBZGJP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244692
• PubChem CID: 799827

理论计算性质

• Acid pKa: 7.8370595
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3125196
• LogD (pH = 7.4): 2.2439566
• Log P: 2.3136225
• 摩尔折射率: 69.5762 cm^3
• 极化性: 26.315523 Å^3
• 极化表面积: 57.9 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: Rare Derivatives of Natural Compounds