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]furan-2-carbohydrazide

• ChemBase编号: 191677
• 分子式: C25H22BrN5O4
• 平均质量: 536.37728
• 单一同位素质量: 535.08551621
• SMILES: N1(C(=O)/C(=N\NC(=O)c2occc2)/c2c1ccc(c2)Br)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Brc1ccc2c(c1)/C(=N/NC(=O)c1ccco1)/C(=O)N2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H22BrN5O4/c26-17-6-7-20-18(10-17)23(27-28-24(33)21-4-2-8-35-21)25(34)31(20)14-29-11-15-9-16(13-29)19-3-1-5-22(32)30(19)12-15/h1-8,10,15-16H,9,11-14H2,(H,28,33)/b27-23-
• InChIKey: NOKRDKLOXOSPBX-VYIQYICTSA-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]furan-2-carbohydrazide
• 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]furan-2-carbohydrazide

登记号

• PubChem SID: 164247587
• PubChem CID: 16397707

理论计算性质

• Acid pKa: 10.804771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8563005
• LogD (pH = 7.4): 1.9032212
• Log P: 1.9637659
• 摩尔折射率: 134.2616 cm^3
• 极化性: 49.531227 Å^3
• 极化表面积: 98.46 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