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

• ChemBase编号: 188707
• 分子式: C16H9F7O5
• 平均质量: 414.2284824
• 单一同位素质量: 414.03382093
• SMILES: C(C(C(F)(F)F)(F)F)(c1oc2c(c(c3c(c2OC)occ3)OC)c(=O)c1)(F)F
• Canonical SMILES: COc1c2oc(cc(=O)c2c(c2c1occ2)OC)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16H9F7O5/c1-25-10-6-3-4-27-11(6)13(26-2)12-9(10)7(24)5-8(28-12)14(17,18)15(19,20)16(21,22)23/h3-5H,1-2H3
• InChIKey: IUJJLNFUGXXBAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244617
• PubChem CID: 1788959

理论计算性质

• Acid pKa: 9.03768
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.714886
• LogD (pH = 7.4): 3.713211
• Log P: 3.714908
• 摩尔折射率: 78.9122 cm^3
• 极化性: 29.595398 Å^3
• 极化表面积: 57.9 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: Rare Derivatives of Natural Compounds