N'-[(3Z)-2-oxo-1-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]-2-phenylacetohydrazide

• ChemBase编号: 192028
• 分子式: C28H27N5O3
• 平均质量: 481.54568
• 单一同位素质量: 481.21138975
• SMILES: N1(C(=O)/C(=N\NC(=O)Cc2ccccc2)/c2c1cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: O=C(Cc1ccccc1)N/N=C\1/c2ccccc2N(C1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H27N5O3/c34-25(14-19-7-2-1-3-8-19)29-30-27-22-9-4-5-10-24(22)33(28(27)36)18-31-15-20-13-21(17-31)23-11-6-12-26(35)32(23)16-20/h1-12,20-21H,13-18H2,(H,29,34)/b30-27-
• InChIKey: LDQYDOLMVGOLCU-IKPAITLHSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(3Z)-2-oxo-1-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]-2-phenylacetohydrazide
• IUPAC传统名: N'-[(3Z)-2-oxo-1-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}indol-3-ylidene]-2-phenylacetohydrazide

登记号

• PubChem SID: 164247938
• PubChem CID: 6571741

理论计算性质

• Acid pKa: 11.516774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8935844
• LogD (pH = 7.4): 2.0364628
• Log P: 2.1149318
• 摩尔折射率: 138.2993 cm^3
• 极化性: 51.83858 Å^3
• 极化表面积: 85.32 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: Derivatives & analogs of Natural Compounds