3-(4-methoxyphenyl)-2-methyl-9-(5-methyl-1,2-oxazol-3-yl)-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one

• ChemBase编号: 219675
• 分子式: C23H20N2O5
• 平均质量: 404.4153
• 单一同位素质量: 404.13722175
• SMILES: c12c3CN(c4noc(c4)C)COc3ccc1c(=O)c(c(o2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc1c2CN(CO1)c1noc(c1)C
• InChI: InChI=1S/C23H20N2O5/c1-13-10-20(24-30-13)25-11-18-19(28-12-25)9-8-17-22(26)21(14(2)29-23(17)18)15-4-6-16(27-3)7-5-15/h4-10H,11-12H2,1-3H3
• InChIKey: IBFIUURGAXRLLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-2-methyl-9-(5-methyl-1,2-oxazol-3-yl)-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one
• IUPAC传统名: 3-(4-methoxyphenyl)-2-methyl-9-(5-methyl-1,2-oxazol-3-yl)-8H,10H-chromeno[8,7-e][1,3]oxazin-4-one

登记号

• PubChem SID: 164275585
• PubChem CID: 16409566

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1538405
• LogD (pH = 7.4): 4.1539545
• Log P: 4.153956
• 摩尔折射率: 113.2726 cm^3
• 极化性: 41.743332 Å^3
• 极化表面积: 74.03 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