methyl 2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-7-yl]acetate

• ChemBase编号: 216722
• 分子式: C24H23NO7
• 平均质量: 437.44192
• 单一同位素质量: 437.14745208
• SMILES: c12c(c(c(c(=O)o1)CC(=O)OC)C)cc1c(c2C)OCN(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)OCN(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23NO7/c1-13-17-7-16-10-25(9-15-4-5-19-20(6-15)31-12-30-19)11-29-22(16)14(2)23(17)32-24(27)18(13)8-21(26)28-3/h4-7H,8-12H2,1-3H3
• InChIKey: JSYOBCQFSWESMF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272632
• PubChem CID: 4913871

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3048632
• LogD (pH = 7.4): 3.3316033
• Log P: 3.3319552
• 摩尔折射率: 114.4903 cm^3
• 极化性: 44.685024 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5
• 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