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

• ChemBase编号: 190343
• 分子式: C29H30N4O5
• 平均质量: 514.5723
• 单一同位素质量: 514.22162008
• SMILES: N1(C(=O)/C(=N/NC(=O)c2ccc(cc2)OC)/c2c1cccc2)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N/N=C/1\c2ccccc2N(C1=O)CN1CCc2c([C@@H]1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C29H30N4O5/c1-18-23-16-26(38-4)25(37-3)15-20(23)13-14-32(18)17-33-24-8-6-5-7-22(24)27(29(33)35)30-31-28(34)19-9-11-21(36-2)12-10-19/h5-12,15-16,18H,13-14,17H2,1-4H3,(H,31,34)/b30-27+/t18-/m0/s1
• InChIKey: PGRFDAFANNGCEW-ULUOJFOFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246253
• PubChem CID: 16397500

理论计算性质

• Acid pKa: 10.58801
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.318163
• LogD (pH = 7.4): 3.912837
• Log P: 3.9296646
• 摩尔折射率: 143.7436 cm^3
• 极化性: 54.691933 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 7
• 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