3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-[(4-methylphenyl)methoxy]-4H-chromen-4-one

• ChemBase编号: 197377
• 分子式: C28H26O5
• 平均质量: 442.50304
• 单一同位素质量: 442.17802393
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCc1ccc(cc1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCc1ccc(cc1)C)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C28H26O5/c1-4-20-13-22-25(15-24(20)32-16-19-7-5-17(2)6-8-19)33-18(3)27(28(22)29)21-9-10-23-26(14-21)31-12-11-30-23/h5-10,13-15H,4,11-12,16H2,1-3H3
• InChIKey: NYOQWKQYOFJRMR-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-[(4-methylphenyl)methoxy]-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-[(4-methylphenyl)methoxy]chromen-4-one

登记号

• PubChem SID: 164253287
• PubChem CID: 1750991

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.0909867
• LogD (pH = 7.4): 6.0909867
• Log P: 6.0909867
• 摩尔折射率: 128.2759 cm^3
• 极化性: 48.89255 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds