2-(4-chlorophenyl)-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: 222481
• 分子式: C21H17ClN4O2
• 平均质量: 392.83828
• 单一同位素质量: 392.10400348
• SMILES: c1(c(nc(o1)c1ccc(cc1)Cl)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)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H17ClN4O2/c22-16-6-4-14(5-7-16)20-24-17(9-23)21(28-20)25-10-13-8-15(12-25)18-2-1-3-19(27)26(18)11-13/h1-7,13,15H,8,10-12H2
• InChIKey: AJJSEXYYIIRLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-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-chlorophenyl)-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: 164278391
• PubChem CID: 39378141

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8962584
• LogD (pH = 7.4): 2.8962584
• Log P: 2.8962584
• 摩尔折射率: 117.9402 cm^3
• 极化性: 40.24564 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