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

• ChemBase编号: 216680
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c12c(c(c(c(=O)o1)CC(=O)OC)C)cc1c(c2C)OCN(C1)Cc1ccccc1
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)OCN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H23NO5/c1-14-18-9-17-12-24(11-16-7-5-4-6-8-16)13-28-21(17)15(2)22(18)29-23(26)19(14)10-20(25)27-3/h4-9H,10-13H2,1-3H3
• InChIKey: GALGFNNOQOIMCW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272590
• PubChem CID: 4913833

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6061285
• LogD (pH = 7.4): 3.707267
• Log P: 3.7087216
• 摩尔折射率: 108.7234 cm^3
• 极化性: 42.182205 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 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