2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 507080
• 分子式: C14H12N4O5
• 平均质量: 316.26888
• 单一同位素质量: 316.0807695
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(Cn1[nH]c(=O)ccc1=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C14H12N4O5/c19-12-3-4-14(21)18(16-12)8-13(20)15-7-9-6-11(23-17-9)10-2-1-5-22-10/h1-6H,7-8H2,(H,15,20)(H,16,19)
• InChIKey: DGUILCGCEVEJOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-{[5-(2-furyl)isoxazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.76249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2976253
• LogD (pH = 7.4): -1.2992702
• Log P: -1.2976042
• 摩尔折射率: 77.2886 cm^3
• 极化性: 29.818005 Å^3
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.7
• 极化表面积: 123.13 Å^2
• 可自由旋转的化学键: 5