N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 367522
• 分子式: C13H11N5O4
• 平均质量: 301.25754
• 单一同位素质量: 301.08110386
• SMILES: n1c(C(=O)NCc2nc(on2)c2occc2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C13H11N5O4/c1-18-11(19)5-4-8(16-18)12(20)14-7-10-15-13(22-17-10)9-3-2-6-21-9/h2-6H,7H2,1H3,(H,14,20)
• InChIKey: IYDBDSYOHWQQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.786435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49096665
• LogD (pH = 7.4): 0.49095058
• Log P: 0.4909669
• 摩尔折射率: 86.0798 cm^3
• 极化性: 27.825323 Å^3
• 极化表面积: 113.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.94
• 极化表面积: 116.05 Å^2
• 可自由旋转的化学键: 4