1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethan-1-one

• ChemBase编号: 680966
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: N1(C(=O)C(c2ccc(cc2)F)O)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: OC(C(=O)N1CC(C1)Oc1c(C)cccc1C)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO3/c1-12-4-3-5-13(2)18(12)24-16-10-21(11-16)19(23)17(22)14-6-8-15(20)9-7-14/h3-9,16-17,22H,10-11H2,1-2H3
• InChIKey: WZLXSHXQPWXPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethanone
• 别名: 2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-1-(4-fluorophenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.413024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2380815
• LogD (pH = 7.4): 3.2380774
• Log P: 3.2380817
• 摩尔折射率: 88.8716 cm^3
• 极化性: 34.10294 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: 3.08
• LOG S: -4.23
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4