9-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 204833
• 分子式: C20H17ClFNO3
• 平均质量: 373.8052832
• 单一同位素质量: 373.08809931
• SMILES: c12c3c(OCN(C3)Cc3c(Cl)cccc3F)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Fc1cccc(c1CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C)Cl
• InChI: InChI=1S/C20H17ClFNO3/c1-11-12(2)20(24)26-19-13(11)6-7-18-15(19)9-23(10-25-18)8-14-16(21)4-3-5-17(14)22/h3-7H,8-10H2,1-2H3
• InChIKey: BOFFNXVPBUFEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164260743
• PubChem CID: 1770545

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6692004
• LogD (pH = 7.4): 4.671793
• Log P: 4.671826
• 摩尔折射率: 97.6679 cm^3
• 极化性: 37.52526 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds