2-(4-fluorophenyl)-2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 550614
• 分子式: C18H18FNO4
• 平均质量: 331.3382232
• 单一同位素质量: 331.12198628
• SMILES: N1(C(=O)C(c2ccc(cc2)F)O)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C18H18FNO4/c1-23-15-4-2-3-5-16(15)24-14-10-20(11-14)18(22)17(21)12-6-8-13(19)9-7-12/h2-9,14,17,21H,10-11H2,1H3
• InChIKey: LMCOVWNMSUMTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.413024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0535674
• LogD (pH = 7.4): 2.0535634
• Log P: 2.0535676
• 摩尔折射率: 85.2524 cm^3
• 极化性: 33.12489 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.98
• LOG S: -3.31
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5