1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one

• ChemBase编号: 785790
• 分子式: C19H20FNO4
• 平均质量: 345.3648032
• 单一同位素质量: 345.13763635
• SMILES: N1(C(=O)C(COc2c(C)cccc2)O)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CN(C1)C(=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C19H20FNO4/c1-13-4-2-3-5-18(13)24-12-17(22)19(23)21-10-16(11-21)25-15-8-6-14(20)7-9-15/h2-9,16-17,22H,10-12H2,1H3
• InChIKey: CYGFPYTWZUEXRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
• 别名: 1-[3-(4-fluorophenoxy)azetidin-1-yl]-3-(2-methylphenoxy)-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 12.37851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6442366
• LogD (pH = 7.4): 2.644232
• Log P: 2.6442368
• 摩尔折射率: 89.77 cm^3
• 极化性: 34.889362 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.31
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6