methyl 2-{9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl}acetate

• ChemBase编号: 216609
• 分子式: C24H25NO7
• 平均质量: 439.4578
• 单一同位素质量: 439.16310215
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)OC)OC)ccc2c(c(c(=O)o1)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc1c2CN(CO1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H25NO7/c1-14-16-6-8-19-18(23(16)32-24(27)17(14)10-22(26)30-4)12-25(13-31-19)11-15-5-7-20(28-2)21(9-15)29-3/h5-9H,10-13H2,1-4H3
• InChIKey: OYPWNGURLFHLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl}acetate
• IUPAC传统名: methyl 2-{9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-3-yl}acetate

登记号

• PubChem SID: 164272519
• PubChem CID: 4913775

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8611653
• LogD (pH = 7.4): 2.879716
• Log P: 2.8799577
• 摩尔折射率: 116.6086 cm^3
• 极化性: 45.480656 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 7
• 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