N'-[(3Z)-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: 185818
• 分子式: C30H32N4O6
• 平均质量: 544.59828
• 单一同位素质量: 544.23218476
• SMILES: N1(C(=O)/C(=N\NC(=O)c2cc(c(cc2)OC)OC)/c2c1cccc2)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N/N=C\1/c2ccccc2N(C1=O)CN1CCc2c([C@@H]1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C30H32N4O6/c1-18-22-16-27(40-5)26(39-4)14-19(22)12-13-33(18)17-34-23-9-7-6-8-21(23)28(30(34)36)31-32-29(35)20-10-11-24(37-2)25(15-20)38-3/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,32,35)/b31-28-/t18-/m0/s1
• InChIKey: UQDYGESCMILDNW-MJKIMAEFSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(3Z)-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)-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: 164241728
• PubChem CID: 6353506

理论计算性质

• Acid pKa: 10.247228
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.1604884
• LogD (pH = 7.4): 3.7548692
• Log P: 3.7719932
• 摩尔折射率: 150.2068 cm^3
• 极化性: 57.2236 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