2-{[3-(difluoromethoxy)phenyl]methyl}-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 438483
• 分子式: C16H17F2N3O3
• 平均质量: 337.3212864
• 单一同位素质量: 337.12379786
• SMILES: c1c(=O)n(ncc1N1CCOCC1)Cc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)Cn1ncc(cc1=O)N1CCOCC1)F
• InChI: InChI=1S/C16H17F2N3O3/c17-16(18)24-14-3-1-2-12(8-14)11-21-15(22)9-13(10-19-21)20-4-6-23-7-5-20/h1-3,8-10,16H,4-7,11H2
• InChIKey: XGRRJZRYRGPAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(difluoromethoxy)phenyl]methyl}-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[3-(difluoromethoxy)phenyl]methyl}-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-[3-(difluoromethoxy)benzyl]-5-morpholin-4-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.877386
• LogD (pH = 7.4): 1.8773861
• Log P: 1.8773861
• 摩尔折射率: 84.711 cm^3
• 极化性: 31.056152 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.08
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5