N'-[(1E)-(2-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: 190418
• 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/c2c(O)cccc2)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)c1nnnn1c1ccc(cc1)C(=O)N/N=C/c1ccccc1O
• InChI: InChI=1S/C27H25N7O5/c1-33-12-11-17-13-21-24(39-15-38-21)25(37-2)22(17)23(33)26-29-31-32-34(26)19-9-7-16(8-10-19)27(36)30-28-14-18-5-3-4-6-20(18)35/h3-10,13-14,23,35H,11-12,15H2,1-2H3,(H,30,36)/b28-14+
• InChIKey: YUGPGEYJJKYSNM-CCVNUDIWSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-(2-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)-(2-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: 164246328
• PubChem CID: 6181703

理论计算性质

• Acid pKa: 8.754087
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): 3.0114448
• LogD (pH = 7.4): 3.1326709
• Log P: 3.1534371
• 摩尔折射率: 144.9186 cm^3
• 极化性: 53.944824 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

• 简要说明: Syn/Anti isomers
• 分类: Derivatives & analogs of Natural Compounds