2-(furan-2-yl)-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: 221978
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(c(nc(o1)c1occc1)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)c1ccco1
• InChI: InChI=1S/C19H16N4O3/c20-8-14-19(26-18(21-14)16-4-2-6-25-16)22-9-12-7-13(11-22)15-3-1-5-17(24)23(15)10-12/h1-6,12-13H,7,9-11H2
• InChIKey: JAEXOEJRQTUJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-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-(furan-2-yl)-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: 164277888
• PubChem CID: 39377498

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3524603
• LogD (pH = 7.4): 1.3524604
• Log P: 1.3524604
• 摩尔折射率: 105.5263 cm^3
• 极化性: 35.276363 Å^3
• 极化表面积: 86.51 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