3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 182115
• 分子式: C21H17F3O5
• 平均质量: 406.3518896
• 单一同位素质量: 406.1028083
• SMILES: c1(c(c(=O)c2c(o1)cc(c(c2)CCC)O)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: CCCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCCO2)C(F)(F)F
• InChI: InChI=1S/C21H17F3O5/c1-2-3-11-8-13-16(10-14(11)25)29-20(21(22,23)24)18(19(13)26)12-4-5-15-17(9-12)28-7-6-27-15/h4-5,8-10,25H,2-3,6-7H2,1H3
• InChIKey: LVEGNAJXHOVYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one

登记号

• PubChem SID: 164238025
• PubChem CID: 5449378

理论计算性质

• Acid pKa: 6.6797237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.722446
• LogD (pH = 7.4): 3.9691567
• Log P: 4.7500553
• 摩尔折射率: 99.4423 cm^3
• 极化性: 36.793686 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 4
• 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