methyl 4-{10-methyl-8-oxo-6-propyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

• ChemBase编号: 204582
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H23NO5/c1-4-5-16-11-20(25)29-22-14(2)21-17(10-19(16)22)12-24(13-28-21)18-8-6-15(7-9-18)23(26)27-3/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: DZGCFXLGFNFLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{10-methyl-8-oxo-6-propyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate
• IUPAC传统名: methyl 4-{10-methyl-8-oxo-6-propyl-2H,4H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

登记号

• PubChem SID: 164260492
• PubChem CID: 1769101

理论计算性质

• LogD (pH = 5.5): 5.1022115
• LogD (pH = 7.4): 5.1022115
• Log P: 5.1022115
• 摩尔折射率: 110.444 cm^3
• 极化性: 41.771454 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds