1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 680677
• 分子式: C18H18FNO3
• 平均质量: 315.3388232
• 单一同位素质量: 315.12707166
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C18H18FNO3/c19-16-3-1-2-4-17(16)23-15-10-20(11-15)18(22)9-13-5-7-14(12-21)8-6-13/h1-8,15,21H,9-12H2
• InChIKey: WSXZZNFTCJRCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1590476
• LogD (pH = 7.4): 2.1590476
• Log P: 2.1590476
• 摩尔折射率: 84.2669 cm^3
• 极化性: 32.414436 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.54
• LOG S: -2.81
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5