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

• ChemBase编号: 204058
• 分子式: C21H20ClNO4
• 平均质量: 385.8408
• 单一同位素质量: 385.10808581
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C21H20ClNO4/c1-4-13-8-19(24)27-21-12(2)20-14(7-16(13)21)10-23(11-26-20)15-5-6-18(25-3)17(22)9-15/h5-9H,4,10-11H2,1-3H3
• InChIKey: POXIFKLNPGACFB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259968
• PubChem CID: 1767648

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.100539
• LogD (pH = 7.4): 5.100539
• Log P: 5.100539
• 摩尔折射率: 105.0857 cm^3
• 极化性: 39.92383 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