3-bromo-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]benzohydrazide

• ChemBase编号: 181588
• 分子式: C27H27BrN4O3
• 平均质量: 535.43228
• 单一同位素质量: 534.12665274
• SMILES: n12c([C@@H]3CN(Cc4c(ccc(c4)/C=N/NC(=O)c4cc(Br)ccc4)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)c1cccc(c1)Br
• InChI: InChI=1S/C27H27BrN4O3/c1-35-25-9-8-18(13-29-30-27(34)20-4-2-5-23(28)12-20)10-22(25)17-31-14-19-11-21(16-31)24-6-3-7-26(33)32(24)15-19/h2-10,12-13,19,21H,11,14-17H2,1H3,(H,30,34)/b29-13+/t19?,21-/m0/s1
• InChIKey: GUZNBJVWGXUUJC-OUGFGTKLSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-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]benzohydrazide
• IUPAC传统名: 3-bromo-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]benzohydrazide

登记号

• PubChem SID: 164237498
• PubChem CID: 6874837

理论计算性质

• Acid pKa: 10.322277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54062325
• LogD (pH = 7.4): 2.288755
• Log P: 3.2893724
• 摩尔折射率: 143.0991 cm^3
• 极化性: 52.71783 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 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