methyl 2-{3-[(3,4-dimethoxyphenyl)methyl]-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-7-yl}acetate

• ChemBase编号: 216374
• 分子式: C25H27NO7
• 平均质量: 453.48438
• 单一同位素质量: 453.17875221
• SMILES: c12c(c(c(c(=O)o1)CC(=O)OC)C)cc1c(c2C)OCN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)OCN(C1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H27NO7/c1-14-18-9-17-12-26(11-16-6-7-20(29-3)21(8-16)30-4)13-32-23(17)15(2)24(18)33-25(28)19(14)10-22(27)31-5/h6-9H,10-13H2,1-5H3
• InChIKey: PQBDVGCZVUWFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-[(3,4-dimethoxyphenyl)methyl]-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-7-yl}acetate
• IUPAC传统名: methyl 2-{3-[(3,4-dimethoxyphenyl)methyl]-6,10-dimethyl-8-oxo-2H,4H-chromeno[6,7-e][1,3]oxazin-7-yl}acetate

登记号

• PubChem SID: 164272284
• PubChem CID: 4913853

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3637402
• LogD (pH = 7.4): 3.3929932
• Log P: 3.3933792
• 摩尔折射率: 121.6498 cm^3
• 极化性: 47.24321 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