N'-[(1E)-[4-(dimethylamino)phenyl]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: 188092
• 分子式: C29H30N8O4
• 平均质量: 554.5997
• 单一同位素质量: 554.23900148
• SMILES: c1(n(nnn1)c1ccc(C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)C(=O)N/N=C/c2ccc(cc2)N(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C29H30N8O4/c1-35(2)21-9-5-18(6-10-21)16-30-32-29(38)19-7-11-22(12-8-19)37-28(31-33-34-37)25-24-20(13-14-36(25)3)15-23-26(27(24)39-4)41-17-40-23/h5-12,15-16,25H,13-14,17H2,1-4H3,(H,32,38)/b30-16+
• InChIKey: YFNDTORUBHZDHO-OKCVXOCRSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]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: 164244002
• PubChem CID: 9662456

理论计算性质

• Acid pKa: 10.807699
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 2.9514918
• LogD (pH = 7.4): 3.5521202
• Log P: 3.5650463
• 摩尔折射率: 157.3663 cm^3
• 极化性: 58.13832 Å^3
• 极化表面积: 119.23 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