N'-[(3Z)-5-bromo-1-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-indol-3-ylidene]benzohydrazide

• ChemBase编号: 200404
• 分子式: C28H27BrN4O4
• 平均质量: 563.44238
• 单一同位素质量: 562.12156736
• SMILES: N1(C(=O)/C(=N\NC(=O)c2ccccc2)/c2c1ccc(c2)Br)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CN1c2ccc(cc2/C(=N/NC(=O)c2ccccc2)/C1=O)Br
• InChI: InChI=1S/C28H27BrN4O4/c1-17-21-15-25(37-3)24(36-2)13-19(21)11-12-32(17)16-33-23-10-9-20(29)14-22(23)26(28(33)35)30-31-27(34)18-7-5-4-6-8-18/h4-10,13-15,17H,11-12,16H2,1-3H3,(H,31,34)/b30-26-/t17-/m0/s1
• InChIKey: BBDLCTMPAXNEDN-LBGOCOBASA-N

名称和登记号

名称

• IUPAC标准名: N'-[(3Z)-5-bromo-1-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-indol-3-ylidene]benzohydrazide
• IUPAC传统名: N'-[(3Z)-5-bromo-1-{[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-2-oxoindol-3-ylidene]benzohydrazide

登记号

• PubChem SID: 164256314
• PubChem CID: 6351469

理论计算性质

• Acid pKa: 10.539402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.332869
• LogD (pH = 7.4): 4.8432136
• Log P: 4.8560886
• 摩尔折射率: 144.9032 cm^3
• 极化性: 54.91933 Å^3
• 极化表面积: 83.47 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