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

• ChemBase编号: 206920
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21NO5/c1-3-14-9-20(24)28-22-13(2)21-15(8-17(14)22)11-23(12-27-21)16-4-5-18-19(10-16)26-7-6-25-18/h4-5,8-10H,3,6-7,11-12H2,1-2H3
• InChIKey: RZTJUAVZCJRRER-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262830
• PubChem CID: 1777576

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1672983
• LogD (pH = 7.4): 4.1672983
• Log P: 4.1672983
• 摩尔折射率: 104.7751 cm^3
• 极化性: 39.82383 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2
• 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