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

• ChemBase编号: 206293
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H23NO5/c1-5-14-9-20(24)28-22-13(2)21-15(8-17(14)22)11-23(12-27-21)16-6-7-18(25-3)19(10-16)26-4/h6-10H,5,11-12H2,1-4H3
• InChIKey: DSXTUNJDJAVVQU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262203
• PubChem CID: 1807360

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3388233
• LogD (pH = 7.4): 4.3388233
• Log P: 4.3388233
• 摩尔折射率: 106.7441 cm^3
• 极化性: 40.547707 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4
• 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