3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(4-methoxyphenyl)methoxy]-2-methyl-4H-chromen-4-one

• ChemBase编号: 193581
• 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)CC)OCc1ccc(cc1)OC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: COc1ccc(cc1)COc1cc2oc(C)c(c(=O)c2cc1CC)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C29H28O6/c1-4-20-14-23-26(16-25(20)34-17-19-6-9-22(31-3)10-7-19)35-18(2)28(29(23)30)21-8-11-24-27(15-21)33-13-5-12-32-24/h6-11,14-16H,4-5,12-13,17H2,1-3H3
• InChIKey: NYIJFOKEBBYXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(4-methoxyphenyl)methoxy]-2-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one

登记号

• PubChem SID: 164249491
• PubChem CID: 1554406

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.479854
• LogD (pH = 7.4): 5.479854
• Log P: 5.479854
• 摩尔折射率: 134.5633 cm^3
• 极化性: 51.48596 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6
• 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