2-[(E)-2-(3-methoxyphenyl)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: 221972
• 分子式: C24H22N4O3
• 平均质量: 414.45648
• 单一同位素质量: 414.16919058
• SMILES: c1(c(nc(o1)/C=C/c1cc(OC)ccc1)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1cccc(c1)/C=C/c1nc(c(o1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C#N
• InChI: InChI=1S/C24H22N4O3/c1-30-19-5-2-4-16(11-19)8-9-22-26-20(12-25)24(31-22)27-13-17-10-18(15-27)21-6-3-7-23(29)28(21)14-17/h2-9,11,17-18H,10,13-15H2,1H3/b9-8+
• InChIKey: JIOPSZRRPNIZIQ-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-(3-methoxyphenyl)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-methoxyphenyl)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: 164277882
• PubChem CID: 39377491

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.674969
• LogD (pH = 7.4): 2.674969
• Log P: 2.674969
• 摩尔折射率: 119.3539 cm^3
• 极化性: 43.79497 Å^3
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4
• 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