6-butyl-10-methyl-3-(4-phenoxyphenyl)-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 207764
• 分子式: C28H27NO4
• 平均质量: 441.51828
• 单一同位素质量: 441.19400835
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C28H27NO4/c1-3-4-8-20-16-26(30)33-28-19(2)27-21(15-25(20)28)17-29(18-31-27)22-11-13-24(14-12-22)32-23-9-6-5-7-10-23/h5-7,9-16H,3-4,8,17-18H2,1-2H3
• InChIKey: MFFKZXOHRMVYGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-10-methyl-3-(4-phenoxyphenyl)-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 6-butyl-10-methyl-3-(4-phenoxyphenyl)-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164263674
• PubChem CID: 1780803

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 7.0435905
• LogD (pH = 7.4): 7.0435905
• Log P: 7.0435905
• 摩尔折射率: 129.2605 cm^3
• 极化性: 49.51982 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds