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

• ChemBase编号: 409524
• 分子式: C15H14FN5O2
• 平均质量: 315.3023632
• 单一同位素质量: 315.11315293
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1oc(nn1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C15H14FN5O2/c1-20(2)12-7-14(22)21(17-8-12)9-13-18-19-15(23-13)10-4-3-5-11(16)6-10/h3-8H,9H2,1-2H3
• InChIKey: MVQOUEBKPPFMBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.09
• 极化表面积: 77.05 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5488778
• LogD (pH = 7.4): 0.5488779
• Log P: 0.5488779
• 摩尔折射率: 94.735 cm^3
• 极化性: 30.448895 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 4