2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-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: 221998
• 分子式: C25H24N4O4
• 平均质量: 444.48246
• 单一同位素质量: 444.17975527
• SMILES: c1(c(nc(o1)/C=C/c1cc(c(cc1)OC)OC)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)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H24N4O4/c1-31-21-8-6-16(11-22(21)32-2)7-9-23-27-19(12-26)25(33-23)28-13-17-10-18(15-28)20-4-3-5-24(30)29(20)14-17/h3-9,11,17-18H,10,13-15H2,1-2H3/b9-7+
• InChIKey: VASYNMNEYBQYJV-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-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-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-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: 164277908
• PubChem CID: 39377521

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5172975
• LogD (pH = 7.4): 2.5172975
• Log P: 2.5172975
• 摩尔折射率: 125.8171 cm^3
• 极化性: 46.326492 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