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

• ChemBase编号: 193713
• 分子式: C29H28O6
• 平均质量: 472.52902
• 单一同位素质量: 472.18858862
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OCc1cc(OC)ccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCc1cccc(c1)OC)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C29H28O6/c1-4-6-20-14-23-26(16-25(20)34-17-19-7-5-8-22(13-19)31-3)35-18(2)28(29(23)30)21-9-10-24-27(15-21)33-12-11-32-24/h5,7-10,13-16H,4,6,11-12,17H2,1-3H3
• InChIKey: NQALYSHDMBKYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3-methoxyphenyl)methoxy]-2-methyl-6-propyl-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3-methoxyphenyl)methoxy]-2-methyl-6-propylchromen-4-one

登记号

• PubChem SID: 164249623
• PubChem CID: 1796309

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.864463
• LogD (pH = 7.4): 5.864463
• Log P: 5.864463
• 摩尔折射率: 134.2989 cm^3
• 极化性: 51.485638 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 7
• 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