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

• ChemBase编号: 204765
• 分子式: C27H25NO4
• 平均质量: 427.4917
• 单一同位素质量: 427.17835829
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C27H25NO4/c1-3-7-19-15-25(29)32-27-18(2)26-20(14-24(19)27)16-28(17-30-26)21-10-12-23(13-11-21)31-22-8-5-4-6-9-22/h4-6,8-15H,3,7,16-17H2,1-2H3
• InChIKey: BIGXGHMXMIULNK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260675
• PubChem CID: 1770297

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.599022
• LogD (pH = 7.4): 6.599022
• Log P: 6.599022
• 摩尔折射率: 124.6595 cm^3
• 极化性: 47.67625 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 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