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

• ChemBase编号: 204930
• 分子式: C21H19ClFNO3
• 平均质量: 387.8318632
• 单一同位素质量: 387.10374937
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(Cc2c(Cl)cccc2F)C1
• Canonical SMILES: Fc1cccc(c1CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C)Cl
• InChI: InChI=1S/C21H19ClFNO3/c1-11-12(2)21(25)27-20-13(3)19-14(7-15(11)20)8-24(10-26-19)9-16-17(22)5-4-6-18(16)23/h4-7H,8-10H2,1-3H3
• InChIKey: CXUCZPVIVBTHCN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260840
• PubChem CID: 1771396

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1812515
• LogD (pH = 7.4): 5.185197
• Log P: 5.1852474
• 摩尔折射率: 102.7091 cm^3
• 极化性: 39.28654 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 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