3-(3,4-dimethoxyphenyl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 205450
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C22H23NO5/c1-12-13(2)22(24)28-21-14(3)20-15(8-17(12)21)10-23(11-27-20)16-6-7-18(25-4)19(9-16)26-5/h6-9H,10-11H2,1-5H3
• InChIKey: NDHILBFTKCOPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-6,7,10-trimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164261360
• PubChem CID: 1773338

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2898054
• LogD (pH = 7.4): 4.2898054
• Log P: 4.2898054
• 摩尔折射率: 106.5002 cm^3
• 极化性: 40.547585 Å^3
• 极化表面积: 57.23 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