butyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

• ChemBase编号: 206764
• 分子式: C31H31NO5
• 平均质量: 497.58154
• 单一同位素质量: 497.2202231
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C31H31NO5/c1-4-5-15-35-30(33)23-11-13-25(14-12-23)32-18-24-17-26-20(2)27(16-22-9-7-6-8-10-22)31(34)37-29(26)21(3)28(24)36-19-32/h6-14,17H,4-5,15-16,18-19H2,1-3H3
• InChIKey: YARGECTXCIRGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate
• IUPAC传统名: butyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,4H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

登记号

• PubChem SID: 164262674
• PubChem CID: 1777137

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.510896
• LogD (pH = 7.4): 7.510896
• Log P: 7.510896
• 摩尔折射率: 144.1687 cm^3
• 极化性: 55.041 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 8
• 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