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)-N'-[(1E)-(4-nitrophenyl)methylidene]benzohydrazide

• ChemBase编号: 188318
• 分子式: C27H24N8O6
• 平均质量: 556.52946
• 单一同位素质量: 556.18188053
• SMILES: c1(n(nnn1)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)C(=O)N/N=C/c2ccc(cc2)[N+](=O)[O-])C)cc2c1OCO2
• InChI: InChI=1S/C27H24N8O6/c1-33-12-11-18-13-21-24(41-15-40-21)25(39-2)22(18)23(33)26-29-31-32-34(26)19-9-5-17(6-10-19)27(36)30-28-14-16-3-7-20(8-4-16)35(37)38/h3-10,13-14,23H,11-12,15H2,1-2H3,(H,30,36)/b28-14+
• InChIKey: YICIAVYJQQMWGA-CCVNUDIWSA-N

名称和登记号

名称

• IUPAC标准名: 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)-N'-[(1E)-(4-nitrophenyl)methylidene]benzohydrazide
• IUPAC传统名: 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)-N'-[(1E)-(4-nitrophenyl)methylidene]benzohydrazide

登记号

• PubChem SID: 164244228
• PubChem CID: 9635563

理论计算性质

• Acid pKa: 10.80739
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 3.2552302
• LogD (pH = 7.4): 3.3947306
• Log P: 3.3969865
• 摩尔折射率: 150.2624 cm^3
• 极化性: 55.2467 Å^3
• 极化表面积: 161.81 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