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

• ChemBase编号: 204078
• 分子式: C26H22ClNO4
• 平均质量: 447.91018
• 单一同位素质量: 447.12373587
• SMILES: c12c(c(c3c(c2)CN(CO3)Cc2cc(Cl)ccc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C26H22ClNO4/c1-16-25-19(14-28(15-31-25)13-17-4-3-5-20(27)10-17)11-23-22(12-24(29)32-26(16)23)18-6-8-21(30-2)9-7-18/h3-12H,13-15H2,1-2H3
• InChIKey: XRUJGPSJCIHTDR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259988
• PubChem CID: 1767710

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.602543
• LogD (pH = 7.4): 5.6228623
• Log P: 5.6231275
• 摩尔折射率: 133.8695 cm^3
• 极化性: 48.01108 Å^3
• 极化表面积: 48.0 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