N'-[(3Z)-5-bromo-2-oxo-1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]furan-2-carbohydrazide

• ChemBase编号: 192278
• 分子式: C24H22BrN5O3
• 平均质量: 508.36718
• 单一同位素质量: 507.09060159
• SMILES: N1(C(=O)/C(=N\NC(=O)c2occc2)/c2c1ccc(c2)Br)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: Brc1ccc2c(c1)/C(=N/NC(=O)c1ccco1)/C(=O)N2CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C24H22BrN5O3/c25-17-8-9-20-18(13-17)22(27-28-23(31)21-7-4-12-33-21)24(32)30(20)15-29-11-2-1-6-19(29)16-5-3-10-26-14-16/h3-5,7-10,12-14,19H,1-2,6,11,15H2,(H,28,31)/b27-22-
• InChIKey: XWWOTHOIHFUYNW-QYQHSDTDSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(3Z)-5-bromo-2-oxo-1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]furan-2-carbohydrazide
• IUPAC传统名: N'-[(3Z)-5-bromo-2-oxo-1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}indol-3-ylidene]furan-2-carbohydrazide

登记号

• PubChem SID: 164248188
• PubChem CID: 9632007

理论计算性质

• Acid pKa: 10.804762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5412147
• LogD (pH = 7.4): 3.4285624
• Log P: 3.4676747
• 摩尔折射率: 126.2946 cm^3
• 极化性: 47.838478 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 5
• 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