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

• ChemBase编号: 206479
• 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)CCC)cc2c(c1C)OCN(C2)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H27NO4/c1-3-7-21-15-26(30)33-28-19(2)27-22(14-25(21)28)16-29(18-32-27)23-10-12-24(13-11-23)31-17-20-8-5-4-6-9-20/h4-6,8-15H,3,7,16-18H2,1-2H3
• InChIKey: OJOTVOFYXCBYGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262389
• PubChem CID: 1775692

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.6655364
• LogD (pH = 7.4): 6.6655364
• Log P: 6.6655364
• 摩尔折射率: 129.4945 cm^3
• 极化性: 49.45783 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds