2-(2,4-difluorophenoxy)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 817165
• 分子式: C18H17F2NO3
• 平均质量: 333.3292864
• 单一同位素质量: 333.11764985
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C18H17F2NO3/c1-12-3-2-4-14(7-12)24-15-9-21(10-15)18(22)11-23-17-6-5-13(19)8-16(17)20/h2-8,15H,9-11H2,1H3
• InChIKey: REBIZNUBVCRTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethanone
• 别名: 1-[(2,4-difluorophenoxy)acetyl]-3-(3-methylphenoxy)azetidine

理论计算性质

JChem

• Acid pKa: 16.53272
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2650843
• LogD (pH = 7.4): 3.2650843
• Log P: 3.2650843
• 摩尔折射率: 83.9488 cm^3
• 极化性: 32.132507 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.18
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5