1-[(2,2-dimethyloxan-4-yl)methyl]-3-(2-fluorophenoxy)azetidine

• ChemBase编号: 832636
• 分子式: C17H24FNO2
• 平均质量: 293.3763632
• 单一同位素质量: 293.17910723
• SMILES: N1(CC(Oc2c(F)cccc2)C1)CC1CC(OCC1)(C)C
• Canonical SMILES: Fc1ccccc1OC1CN(C1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H24FNO2/c1-17(2)9-13(7-8-20-17)10-19-11-14(12-19)21-16-6-4-3-5-15(16)18/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: GBTZCIFOSFRXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-3-(2-fluorophenoxy)azetidine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-3-(2-fluorophenoxy)azetidine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-3-(2-fluorophenoxy)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1812818
• LogD (pH = 7.4): 2.7282188
• Log P: 2.9841018
• 摩尔折射率: 80.8084 cm^3
• 极化性: 31.678696 Å^3
• 极化表面积: 21.7 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: 3.08
• LOG S: -2.96
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4