ethyl 4-[5-chloro-4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]benzoate

• ChemBase编号: 86396
• 分子式: C19H22ClN3O4
• 平均质量: 391.84868
• 单一同位素质量: 391.12988388
• SMILES: n1(c2ccc(cc2)C(=O)OCC)c(=O)c(c(N2CC(C)OC(C2)C)cn1)Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1ncc(c(c1=O)Cl)N1CC(C)OC(C1)C
• InChI: InChI=1S/C19H22ClN3O4/c1-4-26-19(25)14-5-7-15(8-6-14)23-18(24)17(20)16(9-21-23)22-10-12(2)27-13(3)11-22/h5-9,12-13H,4,10-11H2,1-3H3
• InChIKey: IIUBTURNEUNFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-chloro-4-(2,6-dimethylmorpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]benzoate
• IUPAC传统名: ethyl 4-[5-chloro-4-(2,6-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]benzoate
• 别名: ethyl 4-[5-chloro-4-(2,6-dimethylmorpholino)-6-oxopyridazin-1(6H)-yl]benzoate

登记号

• MDL号: MFCD02090401
• PubChem SID: 162073512
• PubChem CID: 2798729

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8959997
• LogD (pH = 7.4): 2.896005
• Log P: 2.896005
• 摩尔折射率: 103.8067 cm^3
• 极化性: 38.96598 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