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]-3,4-dimethoxybenzohydrazide

• ChemBase编号: 190205
• 分子式: C30H31BrN4O6
• 平均质量: 623.49434
• 单一同位素质量: 622.14269673
• SMILES: N1(C(=O)/C(=N\NC(=O)c2cc(c(cc2)OC)OC)/c2c1ccc(c2)Br)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N/N=C\1/c2cc(Br)ccc2N(C1=O)CN1CCc2c([C@@H]1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C30H31BrN4O6/c1-17-21-15-27(41-5)26(40-4)12-18(21)10-11-34(17)16-35-23-8-7-20(31)14-22(23)28(30(35)37)32-33-29(36)19-6-9-24(38-2)25(13-19)39-3/h6-9,12-15,17H,10-11,16H2,1-5H3,(H,33,36)/b32-28-/t17-/m0/s1
• InChIKey: UMCUUNQHGFKOKC-SDGPSFDDSA-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]-3,4-dimethoxybenzohydrazide
• 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]-3,4-dimethoxybenzohydrazide

登记号

• PubChem SID: 164246115
• PubChem CID: 16397456

理论计算性质

• Acid pKa: 10.247137
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.017524
• LogD (pH = 7.4): 4.5276036
• Log P: 4.5407457
• 摩尔折射率: 157.8296 cm^3
• 极化性: 60.014988 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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