2-methyl-5-{4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 728079
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2nc(oc2)c2ccccc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-22-18(25)11-17(12-20-22)24-9-7-23(8-10-24)13-16-14-26-19(21-16)15-5-3-2-4-6-15/h2-6,11-12,14H,7-10,13H2,1H3
• InChIKey: WJIPOTINOSLKKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.020981131
• LogD (pH = 7.4): 1.1397008
• Log P: 1.2220526
• 摩尔折射率: 110.5033 cm^3
• 极化性: 37.897274 Å^3
• 极化表面积: 65.18 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: 0.76
• LOG S: -2.41
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4