N'-[(1E)-(4-hydroxyphenyl)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: 198451
• 分子式: C27H25N7O5
• 平均质量: 527.5313
• 单一同位素质量: 527.19171694
• SMILES: c1(n(nnn1)c1ccc(C(=O)N/N=C/c2ccc(cc2)O)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)C(=O)N/N=C/c2ccc(cc2)O)C)cc2c1OCO2
• InChI: InChI=1S/C27H25N7O5/c1-33-12-11-18-13-21-24(39-15-38-21)25(37-2)22(18)23(33)26-29-31-32-34(26)19-7-5-17(6-8-19)27(36)30-28-14-16-3-9-20(35)10-4-16/h3-10,13-14,23,35H,11-12,15H2,1-2H3,(H,30,36)/b28-14+
• InChIKey: MMVFUTYXAYAFTO-CCVNUDIWSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-(4-hydroxyphenyl)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-hydroxyphenyl)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: 164254361
• PubChem CID: 5908267

理论计算性质

• Acid pKa: 9.106023
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): 3.011555
• LogD (pH = 7.4): 3.1429372
• Log P: 3.1534371
• 摩尔折射率: 144.9186 cm^3
• 极化性: 53.942516 Å^3
• 极化表面积: 136.22 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