1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylpentan-1-one

• ChemBase编号: 727998
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)C(CC(C)C)O)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: OC(C(=O)N1CC(C1)Oc1c(C)cccc1C)CC(C)C
• InChI: InChI=1S/C17H25NO3/c1-11(2)8-15(19)17(20)18-9-14(10-18)21-16-12(3)6-5-7-13(16)4/h5-7,11,14-15,19H,8-10H2,1-4H3
• InChIKey: YKDRLXIEHFYGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylpentan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylpentan-1-one
• 别名: 1-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-4-methyl-1-oxo-2-pentanol

理论计算性质

Provided by Chembridge

• LOG S: -3.8
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.9

JChem

• 摩尔折射率: 82.4648 cm^3
• 极化性: 32.208458 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
• Acid pKa: 13.162705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9818246
• LogD (pH = 7.4): 2.981824
• Log P: 2.9818246