3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-methoxyphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 205452
• 分子式: C27H23NO6
• 平均质量: 457.47462
• 单一同位素质量: 457.15253746
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc3c(OCCO3)cc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H23NO6/c1-16-26-18(14-28(15-33-26)19-5-8-23-24(12-19)32-10-9-31-23)11-22-21(13-25(29)34-27(16)22)17-3-6-20(30-2)7-4-17/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: GOGZETGUAKYWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-methoxyphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-methoxyphenyl)-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164261362
• PubChem CID: 1773346

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.6988626
• LogD (pH = 7.4): 4.6988626
• Log P: 4.6988626
• 摩尔折射率: 135.908 cm^3
• 极化性: 48.238644 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds