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

• ChemBase编号: 621679
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: n1(CC(=O)N(Cc2nc(on2)CC(C)C)CC)[nH]c(=O)ccc1=O
• Canonical SMILES: CCN(C(=O)Cn1[nH]c(=O)ccc1=O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H21N5O4/c1-4-19(8-11-16-13(24-18-11)7-10(2)3)15(23)9-20-14(22)6-5-12(21)17-20/h5-6,10H,4,7-9H2,1-3H3,(H,17,21)
• InChIKey: USOBQDWTPQMVKM-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-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.758366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34027186
• LogD (pH = 7.4): 0.33855885
• Log P: 0.34029377
• 摩尔折射率: 86.9535 cm^3
• 极化性: 32.108696 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.46
• 极化表面积: 114.09 Å^2
• 可自由旋转的化学键: 7