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

• ChemBase编号: 204673
• 分子式: C19H15F2NO3
• 平均质量: 343.3241064
• 单一同位素质量: 343.10199979
• SMILES: c12c3CN(c4cc(c(cc4)F)F)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Fc1cc(ccc1F)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C19H15F2NO3/c1-10-11(2)19(23)25-18-13(10)4-6-17-14(18)8-22(9-24-17)12-3-5-15(20)16(21)7-12/h3-7H,8-9H2,1-2H3
• InChIKey: FKIFOWLCJDYVAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260583
• PubChem CID: 1769367

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3771305
• LogD (pH = 7.4): 4.3771305
• Log P: 4.3771305
• 摩尔折射率: 88.9654 cm^3
• 极化性: 33.128517 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 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