propyl 4-{3,4-dimethyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate

• ChemBase编号: 204862
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C23H23NO5/c1-4-11-27-23(26)16-5-7-17(8-6-16)24-12-19-20(28-13-24)10-9-18-14(2)15(3)22(25)29-21(18)19/h5-10H,4,11-13H2,1-3H3
• InChIKey: PMSFSIAZBYBRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-{3,4-dimethyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate
• IUPAC传统名: propyl 4-{3,4-dimethyl-2-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate

登记号

• PubChem SID: 164260772
• PubChem CID: 1770610

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9745336
• LogD (pH = 7.4): 4.9745336
• Log P: 4.9745336
• 摩尔折射率: 109.8305 cm^3
• 极化性: 41.845524 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds