2-(2-methoxyphenoxymethyl)-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: 223147
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c1(c(nc(o1)COc1c(OC)cccc1)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)COc1ccccc1OC
• InChI: InChI=1S/C23H22N4O4/c1-29-19-6-2-3-7-20(19)30-14-21-25-17(10-24)23(31-21)26-11-15-9-16(13-26)18-5-4-8-22(28)27(18)12-15/h2-8,15-16H,9,11-14H2,1H3
• InChIKey: QTARZMILZLESCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxymethyl)-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-(2-methoxyphenoxymethyl)-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: 164279057
• PubChem CID: 45490729

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7497405
• LogD (pH = 7.4): 1.7497405
• Log P: 1.7497405
• 摩尔折射率: 114.8998 cm^3
• 极化性: 42.75345 Å^3
• 极化表面积: 91.83 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