2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 351474
• 分子式: C15H16FN3O4
• 平均质量: 321.3036432
• 单一同位素质量: 321.11248423
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)Cc1cc(=O)[nH][nH]c1=O)C
• InChI: InChI=1S/C15H16FN3O4/c1-8(9-3-4-12(23-2)11(16)5-9)17-13(20)6-10-7-14(21)18-19-15(10)22/h3-5,7-8H,6H2,1-2H3,(H,17,20)(H,18,21)(H,19,22)
• InChIKey: YIYSWXKQBKHGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
• 别名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.50546
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.15130895
• LogD (pH = 7.4): -0.15427597
• Log P: -0.15127094
• 摩尔折射率: 79.7048 cm^3
• 极化性: 30.046743 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 0.54
• LOG S: -2.0
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5