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

• ChemBase编号: 204991
• 分子式: C25H20ClNO4
• 平均质量: 433.8836
• 单一同位素质量: 433.10808581
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(Cl)ccc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1cccc(c1)Cl
• InChI: InChI=1S/C25H20ClNO4/c1-15-24-17(13-27(14-30-24)19-5-3-4-18(26)11-19)10-22-21(12-23(28)31-25(15)22)16-6-8-20(29-2)9-7-16/h3-12H,13-14H2,1-2H3
• InChIKey: ULLICGTVAUKDTH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260901
• PubChem CID: 1771563

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.789775
• LogD (pH = 7.4): 5.789775
• Log P: 5.789775
• 摩尔折射率: 129.7554 cm^3
• 极化性: 45.789223 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