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

• ChemBase编号: 206466
• 分子式: C21H19NO5
• 平均质量: 365.37926
• 单一同位素质量: 365.12632271
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CC
• InChI: InChI=1S/C21H19NO5/c1-3-13-10-19(23)27-20-16(13)8-9-18-17(20)11-22(12-26-18)15-6-4-14(5-7-15)21(24)25-2/h4-10H,3,11-12H2,1-2H3
• InChIKey: CUJHZJAYHMGYIN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262376
• PubChem CID: 1775643

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.144222
• LogD (pH = 7.4): 4.144222
• Log P: 4.144222
• 摩尔折射率: 100.8018 cm^3
• 极化性: 38.169308 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4
• 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