ethyl 5-{[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}furan-2-carboxylate

• ChemBase编号: 630959
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)Cc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C16H19N3O5/c1-2-23-16(21)14-4-3-13(24-14)11-19-15(20)9-12(10-17-19)18-5-7-22-8-6-18/h3-4,9-10H,2,5-8,11H2,1H3
• InChIKey: HFJMYYSFXGTJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[4-(morpholin-4-yl)-6-oxopyridazin-1-yl]methyl}furan-2-carboxylate
• 别名: ethyl 5-[(4-morpholin-4-yl-6-oxopyridazin-1(6H)-yl)methyl]-2-furoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4488317
• LogD (pH = 7.4): 0.44883177
• Log P: 0.44883177
• 摩尔折射率: 87.2812 cm^3
• 极化性: 32.222534 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.54
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6