N'-[(1E)-(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]-4-nitrobenzohydrazide

• ChemBase编号: 182273
• 分子式: C27H27N5O5
• 平均质量: 501.53378
• 单一同位素质量: 501.20121899
• SMILES: n12c([C@@H]3CN(Cc4c(ccc(c4)/C=N/NC(=O)c4ccc([N+](=O)[O-])cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=N/NC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C27H27N5O5/c1-37-25-10-5-18(13-28-29-27(34)20-6-8-23(9-7-20)32(35)36)11-22(25)17-30-14-19-12-21(16-30)24-3-2-4-26(33)31(24)15-19/h2-11,13,19,21H,12,14-17H2,1H3,(H,29,34)/b28-13+
• InChIKey: KXXWMEFKAIBNPA-XODNFHPESA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]-4-nitrobenzohydrazide
• IUPAC传统名: N'-[(1E)-(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]-4-nitrobenzohydrazide

登记号

• PubChem SID: 164238183
• PubChem CID: 16395403

理论计算性质

• Acid pKa: 9.670792
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.28729448
• LogD (pH = 7.4): 1.4593841
• Log P: 2.401417
• 摩尔折射率: 142.801 cm^3
• 极化性: 51.876842 Å^3
• 极化表面积: 120.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds