3,3,3-trifluoro-2-hydroxy-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 609225
• 分子式: C13H14F3NO3
• 平均质量: 289.2503696
• 单一同位素质量: 289.09257797
• SMILES: N1(C(=O)C(C(F)(F)F)O)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(C(C(F)(F)F)O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C13H14F3NO3/c1-8-4-2-3-5-10(8)20-9-6-17(7-9)12(19)11(18)13(14,15)16/h2-5,9,11,18H,6-7H2,1H3
• InChIKey: TTXRZERTYCHGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-2-hydroxy-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-2-hydroxy-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one
• 别名: 1,1,1-trifluoro-3-[3-(2-methylphenoxy)azetidin-1-yl]-3-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 7.38487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8069607
• LogD (pH = 7.4): 1.5039135
• Log P: 1.8125814
• 摩尔折射率: 64.4515 cm^3
• 极化性: 24.372675 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.28
• LOG S: -4.11
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3