N'-[(3Z)-5-bromo-2-oxo-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]-4-chlorobenzohydrazide

• ChemBase编号: 193530
• 分子式: C27H23BrClN5O3
• 平均质量: 580.86022
• 单一同位素质量: 579.0672793
• SMILES: N1(C(=O)/C(=N\NC(=O)c2ccc(cc2)Cl)/c2c1ccc(c2)Br)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Brc1ccc2c(c1)/C(=N/NC(=O)c1ccc(cc1)Cl)/C(=O)N2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H23BrClN5O3/c28-19-6-9-23-21(11-19)25(30-31-26(36)17-4-7-20(29)8-5-17)27(37)34(23)15-32-12-16-10-18(14-32)22-2-1-3-24(35)33(22)13-16/h1-9,11,16,18H,10,12-15H2,(H,31,36)/b30-25-/t16?,18-/m0/s1
• InChIKey: IMLYPEAVWFNHIN-HRTGFQSJSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(3Z)-5-bromo-2-oxo-1-{[(1S,9S)-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]-4-chlorobenzohydrazide
• IUPAC传统名: N'-[(3Z)-5-bromo-2-oxo-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}indol-3-ylidene]-4-chlorobenzohydrazide

登记号

• PubChem SID: 164249440
• PubChem CID: 16398129

理论计算性质

• Acid pKa: 10.2952385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4000788
• LogD (pH = 7.4): 3.4466813
• Log P: 3.5075638
• 摩尔折射率: 146.6755 cm^3
• 极化性: 54.48236 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4
• 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