3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-(propan-2-yloxy)-4H-chromen-4-one

• ChemBase编号: 180800
• 分子式: C23H24O5
• 平均质量: 380.43366
• 单一同位素质量: 380.16237387
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OC(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(C)C)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H24O5/c1-5-15-10-17-20(12-19(15)27-13(2)3)28-14(4)22(23(17)24)16-6-7-18-21(11-16)26-9-8-25-18/h6-7,10-13H,5,8-9H2,1-4H3
• InChIKey: UDBVJKCWLNBJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-(propan-2-yloxy)-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-isopropoxy-2-methylchromen-4-one

登记号

• PubChem SID: 164236710
• PubChem CID: 984114

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6264753
• LogD (pH = 7.4): 4.6264753
• Log P: 4.6264753
• 摩尔折射率: 107.7895 cm^3
• 极化性: 41.22119 Å^3
• 极化表面积: 53.99 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