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

• ChemBase编号: 222419
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c1(c(nc(o1)c1ccc(cc1)OCCC)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: CCCOc1ccc(cc1)c1nc(c(o1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C#N
• InChI: InChI=1S/C24H24N4O3/c1-2-10-30-19-8-6-17(7-9-19)23-26-20(12-25)24(31-23)27-13-16-11-18(15-27)21-4-3-5-22(29)28(21)14-16/h3-9,16,18H,2,10-11,13-15H2,1H3
• InChIKey: LUVMCJDJFSFWDG-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-(4-propoxyphenyl)-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-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile

登记号

• PubChem SID: 164278329
• PubChem CID: 39378070

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0138729
• LogD (pH = 7.4): 3.0138729
• Log P: 3.0138729
• 摩尔折射率: 128.8712 cm^3
• 极化性: 44.56038 Å^3
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5
• 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