2-(2,4-difluorophenoxy)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 766264
• 分子式: C17H16F2N2O2
• 平均质量: 318.3179464
• 单一同位素质量: 318.1179842
• SMILES: N1(C(=O)C(Oc2c(cc(cc2)F)F)C)CC(C1)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)OC(C(=O)N1CC(C1)c1cccnc1)C
• InChI: InChI=1S/C17H16F2N2O2/c1-11(23-16-5-4-14(18)7-15(16)19)17(22)21-9-13(10-21)12-3-2-6-20-8-12/h2-8,11,13H,9-10H2,1H3
• InChIKey: RAIUZVYTZRJDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• 别名: 3-{1-[2-(2,4-difluorophenoxy)propanoyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• Acid pKa: 17.275158
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9874028
• LogD (pH = 7.4): 2.0708213
• Log P: 2.0720253
• 摩尔折射率: 80.399 cm^3
• 极化性: 30.628073 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.6
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4