3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 204386
• 分子式: C21H19NO5
• 平均质量: 365.37926
• 单一同位素质量: 365.12632271
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO5/c1-3-13-7-19(23)27-21-12(2)20-14(6-16(13)21)9-22(10-24-20)15-4-5-17-18(8-15)26-11-25-17/h4-8H,3,9-11H2,1-2H3
• InChIKey: IIZAWPFJDGBJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164260296
• PubChem CID: 1768579

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2773995
• LogD (pH = 7.4): 4.2773995
• Log P: 4.2773995
• 摩尔折射率: 99.5846 cm^3
• 极化性: 37.98403 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