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

• ChemBase编号: 205668
• 分子式: C23H24ClNO3
• 平均质量: 397.89456
• 单一同位素质量: 397.14447131
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1cc(c(cc1)C)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C23H24ClNO3/c1-4-5-6-16-10-21(26)28-23-15(3)22-17(9-19(16)23)12-25(13-27-22)18-8-7-14(2)20(24)11-18/h7-11H,4-6,12-13H2,1-3H3
• InChIKey: MCYSGYRAKWEASM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261578
• PubChem CID: 1774504

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.6607695
• LogD (pH = 7.4): 6.6607695
• Log P: 6.6607695
• 摩尔折射率: 112.8657 cm^3
• 极化性: 42.814133 Å^3
• 极化表面积: 38.77 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