5-{4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 630697
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2oc(cc2)COC)CC1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H20N4O4/c1-18-15(21)9-12(10-17-18)19-5-7-20(8-6-19)16(22)14-4-3-13(24-14)11-23-2/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: PFKUJWDEYYCYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[5-(methoxymethyl)-2-furoyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.61346096
• LogD (pH = 7.4): -0.6134607
• Log P: -0.6134607
• 摩尔折射率: 89.3791 cm^3
• 极化性: 32.45917 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 0
• Log P: -1.43
• LOG S: -1.71
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 4