3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl acetate

• ChemBase编号: 183938
• 分子式: C23H22O6
• 平均质量: 394.41718
• 单一同位素质量: 394.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OC(=O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H22O6/c1-4-5-15-10-17-20(12-19(15)29-14(3)24)28-13(2)22(23(17)25)16-6-7-18-21(11-16)27-9-8-26-18/h6-7,10-12H,4-5,8-9H2,1-3H3
• InChIKey: ZRJZERMLQZGAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl acetate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl acetate

登记号

• PubChem SID: 164239848
• PubChem CID: 984161

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0625935
• LogD (pH = 7.4): 4.0625935
• Log P: 4.0625935
• 摩尔折射率: 107.8923 cm^3
• 极化性: 41.30368 Å^3
• 极化表面积: 71.06 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