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

• ChemBase编号: 207060
• 分子式: C25H21NO4
• 平均质量: 399.43854
• 单一同位素质量: 399.14705816
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(cc2)OC)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: COc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C25H21NO4/c1-16-24-18(14-26(15-29-24)19-8-10-20(28-2)11-9-19)12-22-21(13-23(27)30-25(16)22)17-6-4-3-5-7-17/h3-13H,14-15H2,1-2H3
• InChIKey: JXLJPEBZYBZUNU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262970
• PubChem CID: 1777913

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.18573
• LogD (pH = 7.4): 5.18573
• Log P: 5.18573
• 摩尔折射率: 124.9506 cm^3
• 极化性: 43.923836 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 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