2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}acetamide

• ChemBase编号: 325383
• 分子式: C17H14FN3O4
• 平均质量: 343.3091632
• 单一同位素质量: 343.09683416
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)NCc1oc(cc1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cn1[nH]c(=O)ccc1=O)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C17H14FN3O4/c18-12-3-1-11(2-4-12)14-6-5-13(25-14)9-19-16(23)10-21-17(24)8-7-15(22)20-21/h1-8H,9-10H2,(H,19,23)(H,20,22)
• InChIKey: INAODKFCVAKNHX-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-(4-fluorophenyl)furan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-{[5-(4-fluorophenyl)-2-furyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.051887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3990696
• LogD (pH = 7.4): 0.39822382
• Log P: 0.3990804
• 摩尔折射率: 86.5852 cm^3
• 极化性: 33.414173 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.23
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 5