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

• ChemBase编号: 206934
• 分子式: C27H25NO4
• 平均质量: 427.4917
• 单一同位素质量: 427.17835829
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(c(cc2)C)C)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C27H25NO4/c1-16-5-8-21(11-17(16)2)28-14-20-12-24-23(19-6-9-22(30-4)10-7-19)13-25(29)32-27(24)18(3)26(20)31-15-28/h5-13H,14-15H2,1-4H3
• InChIKey: ZFTLSEUDMSKIJD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262844
• PubChem CID: 1777611

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.2125726
• LogD (pH = 7.4): 6.2125726
• Log P: 6.2125726
• 摩尔折射率: 135.033 cm^3
• 极化性: 47.453495 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