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

• ChemBase编号: 206514
• 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)c2cc(c(cc2)C)Cl)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C26H22ClNO4/c1-15-4-7-19(11-23(15)27)28-13-18-10-22-21(17-5-8-20(30-3)9-6-17)12-24(29)32-26(22)16(2)25(18)31-14-28/h4-12H,13-14H2,1-3H3
• InChIKey: CRKUZQLODODNPB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262424
• PubChem CID: 1775819

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.303196
• LogD (pH = 7.4): 6.303196
• Log P: 6.303196
• 摩尔折射率: 134.7966 cm^3
• 极化性: 47.551586 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