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

• ChemBase编号: 204382
• 分子式: C26H22ClNO5
• 平均质量: 463.90958
• 单一同位素质量: 463.11865049
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(c(cc2)OC)Cl)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C26H22ClNO5/c1-15-25-17(13-28(14-32-25)18-6-9-23(31-3)22(27)11-18)10-21-20(12-24(29)33-26(15)21)16-4-7-19(30-2)8-5-16/h4-12H,13-14H2,1-3H3
• InChIKey: JEMAXMQBNYPRLA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260292
• PubChem CID: 1768575

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.6321034
• LogD (pH = 7.4): 5.6321034
• Log P: 5.6321034
• 摩尔折射率: 136.2186 cm^3
• 极化性: 48.337147 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4
• 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