N'-[(1E)-(4-chlorophenyl)methylidene]-4-(5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazol-1-yl)benzohydrazide

• ChemBase编号: 188502
• 分子式: C27H24ClN7O4
• 平均质量: 545.97696
• 单一同位素质量: 545.15782996
• SMILES: c1(n(nnn1)c1ccc(C(=O)N/N=C/c2ccc(Cl)cc2)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)C(=O)N/N=C/c2ccc(cc2)Cl)C)cc2c1OCO2
• InChI: InChI=1S/C27H24ClN7O4/c1-34-12-11-18-13-21-24(39-15-38-21)25(37-2)22(18)23(34)26-30-32-33-35(26)20-9-5-17(6-10-20)27(36)31-29-14-16-3-7-19(28)8-4-16/h3-10,13-14,23H,11-12,15H2,1-2H3,(H,31,36)/b29-14+
• InChIKey: QPCSDHHWGLFBHP-IPPBACCNSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-(4-chlorophenyl)methylidene]-4-(5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazol-1-yl)benzohydrazide
• IUPAC传统名: N'-[(1E)-(4-chlorophenyl)methylidene]-4-(5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,2,3,4-tetrazol-1-yl)benzohydrazide

登记号

• PubChem SID: 164244412
• PubChem CID: 9631990

理论计算性质

• Acid pKa: 10.807512
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 3.9192846
• LogD (pH = 7.4): 4.058791
• Log P: 4.061047
• 摩尔折射率: 147.7425 cm^3
• 极化性: 55.211826 Å^3
• 极化表面积: 115.99 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