2-(3-methoxyphenyl)-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: 222500
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(c(nc(o1)c1cc(OC)ccc1)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1cccc(c1)c1oc(c(n1)C#N)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H20N4O3/c1-28-17-5-2-4-15(9-17)21-24-18(10-23)22(29-21)25-11-14-8-16(13-25)19-6-3-7-20(27)26(19)12-14/h2-7,9,14,16H,8,11-13H2,1H3
• InChIKey: HPLMNLKPEQASHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164278410
• PubChem CID: 39378160

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1345425
• LogD (pH = 7.4): 2.1345425
• Log P: 2.1345425
• 摩尔折射率: 119.5986 cm^3
• 极化性: 40.88554 Å^3
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 3
• 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