N'-[(3Z)-5-bromo-2-oxo-1-{[(1R,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-(4-methoxyphenoxy)acetohydrazide

• ChemBase编号: 192630
• 分子式: C29H28BrN5O5
• 平均质量: 606.46712
• 单一同位素质量: 605.12738102
• SMILES: N1(C(=O)/C(=N\NC(=O)COc2ccc(cc2)OC)/c2c1ccc(c2)Br)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N/N=C/1\C(=O)N(c2c1cc(Br)cc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C29H28BrN5O5/c1-39-21-6-8-22(9-7-21)40-16-26(36)31-32-28-23-12-20(30)5-10-25(23)35(29(28)38)17-33-13-18-11-19(15-33)24-3-2-4-27(37)34(24)14-18/h2-10,12,18-19H,11,13-17H2,1H3,(H,31,36)/b32-28-
• InChIKey: DDOFOYDREXONKQ-BLCKFSMSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248540
• PubChem CID: 16397881

理论计算性质

• Acid pKa: 11.276871
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3010639
• LogD (pH = 7.4): 2.3481252
• Log P: 2.408577
• 摩尔折射率: 153.6255 cm^3
• 极化性: 57.85664 Å^3
• 极化表面积: 103.78 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