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

• ChemBase编号: 189502
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1cc(C(=O)OCCC)ccc1
• Canonical SMILES: CCCOC(=O)c1cccc(c1)N1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C22H21NO5/c1-3-9-26-22(25)15-5-4-6-16(11-15)23-12-18-19(27-13-23)8-7-17-14(2)10-20(24)28-21(17)18/h4-8,10-11H,3,9,12-13H2,1-2H3
• InChIKey: ZYAKDJFNVNZGEG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245412
• PubChem CID: 1555316

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5789833
• LogD (pH = 7.4): 4.5789833
• Log P: 4.5789833
• 摩尔折射率: 105.4734 cm^3
• 极化性: 40.00792 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: Rare Derivatives of Natural Compounds