5-(dimethylamino)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 576145
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(noc1c1ccc(cc1)C)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(n1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C16H17N5O2/c1-11-4-6-12(7-5-11)16-18-14(19-23-16)10-21-15(22)8-13(9-17-21)20(2)3/h4-9H,10H2,1-3H3
• InChIKey: BGBOUWNSTHRVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.352651
• LogD (pH = 7.4): 2.3526518
• Log P: 2.3526518
• 摩尔折射率: 99.434 cm^3
• 极化性: 32.483173 Å^3
• 极化表面积: 74.83 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: 1.93
• LOG S: -3.12
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4