1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-hydroxy-3-methylbutan-1-one

• ChemBase编号: 388557
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(C(=O)C(C(C)C)O)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C(C(C)C)O
• InChI: InChI=1S/C16H23NO3/c1-4-12-6-5-7-13(8-12)20-14-9-17(10-14)16(19)15(18)11(2)3/h5-8,11,14-15,18H,4,9-10H2,1-3H3
• InChIKey: MIYSQWVTOIVINL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-hydroxy-3-methylbutan-1-one
• IUPAC传统名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-hydroxy-3-methylbutan-1-one
• 别名: 1-[3-(3-ethylphenoxy)-1-azetidinyl]-3-methyl-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 12.945741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.546357
• LogD (pH = 7.4): 2.5463557
• Log P: 2.546357
• 摩尔折射率: 77.3466 cm^3
• 极化性: 30.442465 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: 2.44
• LOG S: -3.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5