2-(4-fluorophenoxymethyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

• ChemBase编号: 222180
• 分子式: C22H19FN4O3
• 平均质量: 406.4096632
• 单一同位素质量: 406.14411871
• SMILES: c1(c(nc(o1)COc1ccc(F)cc1)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: N#Cc1nc(oc1N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc(cc1)F
• InChI: InChI=1S/C22H19FN4O3/c23-16-4-6-17(7-5-16)29-13-20-25-18(9-24)22(30-20)26-10-14-8-15(12-26)19-2-1-3-21(28)27(19)11-14/h1-7,14-15H,8,10-13H2
• InChIKey: ULBILNDWBPZSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

登记号

• PubChem SID: 164278090
• PubChem CID: 39377748

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0501137
• LogD (pH = 7.4): 2.0501137
• Log P: 2.0501137
• 摩尔折射率: 108.653 cm^3
• 极化性: 39.93169 Å^3
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds