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]pyridine-3-carbohydrazide

• ChemBase编号: 190560
• 分子式: C27H26BrN5O4
• 平均质量: 564.43044
• 单一同位素质量: 563.11681634
• SMILES: N1(C(=O)/C(=N\NC(=O)c2cnccc2)/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)c2cccnc2)/C1=O)Br
• InChI: InChI=1S/C27H26BrN5O4/c1-16-20-13-24(37-3)23(36-2)11-17(20)8-10-32(16)15-33-22-7-6-19(28)12-21(22)25(27(33)35)30-31-26(34)18-5-4-9-29-14-18/h4-7,9,11-14,16H,8,10,15H2,1-3H3,(H,31,34)/b30-25-/t16-/m0/s1
• InChIKey: FITCDTKPCLSMAS-XMGGEYCVSA-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]pyridine-3-carbohydrazide
• 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]pyridine-3-carbohydrazide

登记号

• PubChem SID: 164246470
• PubChem CID: 6351026

理论计算性质

• Acid pKa: 9.602142
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1112013
• LogD (pH = 7.4): 3.6233616
• Log P: 3.638416
• 摩尔折射率: 142.7463 cm^3
• 极化性: 54.064526 Å^3
• 极化表面积: 96.36 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