ethyl 4-[5-chloro-4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]benzoate

• ChemBase编号: 86394
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: n1(c2ccc(cc2)C(=O)OCC)c(=O)c(c(N2CCOCC2)cn1)Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1ncc(c(c1=O)Cl)N1CCOCC1
• InChI: InChI=1S/C17H18ClN3O4/c1-2-25-17(23)12-3-5-13(6-4-12)21-16(22)15(18)14(11-19-21)20-7-9-24-10-8-20/h3-6,11H,2,7-10H2,1H3
• InChIKey: PZUQDLAJIBTTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-chloro-4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]benzoate
• IUPAC传统名: ethyl 4-[5-chloro-4-(morpholin-4-yl)-6-oxopyridazin-1-yl]benzoate
• 别名: ethyl 4-[5-chloro-4-morpholino-6-oxopyridazin-1(6H)-yl]benzoate

登记号

• MDL号: MFCD02090393
• PubChem SID: 162073510
• PubChem CID: 2798722

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0628538
• LogD (pH = 7.4): 2.062855
• Log P: 2.062855
• 摩尔折射率: 94.9691 cm^3
• 极化性: 35.307934 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true