N'-[(1E)-2H-1,3-benzodioxol-5-ylmethylidene]-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: 186496
• 分子式: C28H25N7O6
• 平均质量: 555.5414
• 单一同位素质量: 555.18663156
• SMILES: c1(n(nnn1)c1ccc(C(=O)N/N=C/c2cc3c(OCO3)cc2)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)C(=O)N/N=C/c2ccc3c(c2)OCO3)C)cc2c1OCO2
• InChI: InChI=1S/C28H25N7O6/c1-34-10-9-18-12-22-25(41-15-40-22)26(37-2)23(18)24(34)27-30-32-33-35(27)19-6-4-17(5-7-19)28(36)31-29-13-16-3-8-20-21(11-16)39-14-38-20/h3-8,11-13,24H,9-10,14-15H2,1-2H3,(H,31,36)/b29-13+
• InChIKey: DZXWBVARZFTLQL-VFLNYLIXSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-2H-1,3-benzodioxol-5-ylmethylidene]-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)-2H-1,3-benzodioxol-5-ylmethylidene]-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: 164242406
• PubChem CID: 9638771

理论计算性质

• Acid pKa: 10.807355
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 2.9384706
• LogD (pH = 7.4): 3.0779798
• Log P: 3.080236
• 摩尔折射率: 148.7046 cm^3
• 极化性: 55.831512 Å^3
• 极化表面积: 134.45 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