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

• ChemBase编号: 203999
• 分子式: C21H19NO5
• 平均质量: 365.37926
• 单一同位素质量: 365.12632271
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C21H19NO5/c1-12-13(2)20(23)27-19-16(12)8-9-18-17(19)10-22(11-26-18)15-6-4-14(5-7-15)21(24)25-3/h4-9H,10-11H2,1-3H3
• InChIKey: DUYKFGOEMDAKNF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259909
• PubChem CID: 1767472

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0952034
• LogD (pH = 7.4): 4.0952034
• Log P: 4.0952034
• 摩尔折射率: 100.5579 cm^3
• 极化性: 38.16919 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 3
• 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