2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propane-1,3-diol

• ChemBase编号: 658146
• 分子式: C14H21NO3
• 平均质量: 251.32144
• 单一同位素质量: 251.15214354
• SMILES: N1(CC(Oc2c(cccc2C)C)C1)C(CO)CO
• Canonical SMILES: OCC(N1CC(C1)Oc1c(C)cccc1C)CO
• InChI: InChI=1S/C14H21NO3/c1-10-4-3-5-11(2)14(10)18-13-6-15(7-13)12(8-16)9-17/h3-5,12-13,16-17H,6-9H2,1-2H3
• InChIKey: CKAWARPOHRHKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propane-1,3-diol
• IUPAC传统名: 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propane-1,3-diol
• 别名: 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.738152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6221591
• LogD (pH = 7.4): 1.4002165
• Log P: 1.428867
• 摩尔折射率: 70.5787 cm^3
• 极化性: 27.621767 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 2.56
• LOG S: -2.21
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5