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

• ChemBase编号: 222054
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c(nc(o1)c1ccccc1)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)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c22-10-17-21(27-20(23-17)15-5-2-1-3-6-15)24-11-14-9-16(13-24)18-7-4-8-19(26)25(18)12-14/h1-8,14,16H,9,11-13H2
• InChIKey: PUPYVQUSVVSGTA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277964
• PubChem CID: 39377602

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2922137
• LogD (pH = 7.4): 2.2922137
• Log P: 2.2922137
• 摩尔折射率: 113.1354 cm^3
• 极化性: 38.35866 Å^3
• 极化表面积: 73.37 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: Rare Derivatives of Natural Compounds