N'-[(3E)-5-bromo-2-oxo-1-{[(1R,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]-2-(2,6-dimethylphenoxy)acetohydrazide

• ChemBase编号: 202169
• 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(cccc2C)C)/c2c1ccc(c2)Br)CN1C[C@@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1
• Canonical SMILES: O=C(COc1c(C)cccc1C)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/c1-18-5-3-6-19(2)29(18)40-16-26(37)32-33-28-23-12-22(31)9-10-25(23)36(30(28)39)17-34-13-20-11-21(15-34)24-7-4-8-27(38)35(24)14-20/h3-10,12,20-21H,11,13-17H2,1-2H3,(H,32,37)/b33-28+
• InChIKey: FQFOLDDILWGACK-PJJLUWSFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258079
• PubChem CID: 16400009

理论计算性质

• Acid pKa: 11.276864
• 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: 58.821224 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