N'-[(3Z)-5-bromo-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-(2,3-dimethylphenoxy)acetohydrazide

• ChemBase编号: 194901
• 分子式: C30H30BrN5O4
• 平均质量: 604.4943
• 单一同位素质量: 603.14811647
• SMILES: N1(C(=O)/C(=N\NC(=O)COc2c(c(ccc2)C)C)/c2c1ccc(c2)Br)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: O=C(COc1cccc(c1C)C)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/C30H30BrN5O4/c1-18-5-3-7-26(19(18)2)40-16-27(37)32-33-29-23-12-22(31)9-10-25(23)36(30(29)39)17-34-13-20-11-21(15-34)24-6-4-8-28(38)35(24)14-20/h3-10,12,20-21H,11,13-17H2,1-2H3,(H,32,37)/b33-29-/t20?,21-/m0/s1
• InChIKey: XPYJBEQKUZKMPY-ZNZXIHTJSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(3Z)-5-bromo-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-(2,3-dimethylphenoxy)acetohydrazide
• IUPAC传统名: N'-[(3Z)-5-bromo-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-(2,3-dimethylphenoxy)acetohydrazide

登记号

• PubChem SID: 164250811
• PubChem CID: 44891327

理论计算性质

• Acid pKa: 11.276867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.485578
• LogD (pH = 7.4): 3.5326393
• Log P: 3.593091
• 摩尔折射率: 157.2447 cm^3
• 极化性: 58.820297 Å^3
• 极化表面积: 94.55 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