2-methyl-5-{4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 435195
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CN2C(=O)OCC2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CN1CCOC1=O
• InChI: InChI=1S/C14H19N5O4/c1-16-12(20)8-11(9-15-16)17-2-4-18(5-3-17)13(21)10-19-6-7-23-14(19)22/h8-9H,2-7,10H2,1H3
• InChIKey: UIQWJKOVAWLQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 18.362806
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7575016
• LogD (pH = 7.4): -1.7575006
• Log P: -1.7575006
• 摩尔折射率: 82.2279 cm^3
• 极化性: 30.436544 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.7
• LOG S: -1.4
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 3