3-(2,6-dimethylphenoxy)-1-(furan-3-ylmethyl)azetidine

• ChemBase编号: 515072
• 分子式: C16H19NO2
• 平均质量: 257.32756
• 单一同位素质量: 257.14157885
• SMILES: N1(Cc2cocc2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)Cc1ccoc1)C
• InChI: InChI=1S/C16H19NO2/c1-12-4-3-5-13(2)16(12)19-15-9-17(10-15)8-14-6-7-18-11-14/h3-7,11,15H,8-10H2,1-2H3
• InChIKey: JRKZTFOIQLRWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-1-(furan-3-ylmethyl)azetidine
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-1-(furan-3-ylmethyl)azetidine
• 别名: 3-(2,6-dimethylphenoxy)-1-(3-furylmethyl)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.808155
• LogD (pH = 7.4): 3.5854359
• Log P: 3.6140227
• 摩尔折射率: 75.4499 cm^3
• 极化性: 29.155882 Å^3
• 极化表面积: 25.61 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: 0
• Log P: 3.19
• LOG S: -2.79
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 4