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

• ChemBase编号: 207462
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C24H25NO5/c1-4-5-12-28-24(27)17-6-8-18(9-7-17)25-13-20-21(29-14-25)11-10-19-15(2)16(3)23(26)30-22(19)20/h6-11H,4-5,12-14H2,1-3H3
• InChIKey: ARHSEOMLHDIOES-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263372
• PubChem CID: 1779813

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.419102
• LogD (pH = 7.4): 5.419102
• Log P: 5.419102
• 摩尔折射率: 114.4315 cm^3
• 极化性: 43.684692 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds