4-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-2-methyl-1,3-oxazole

• ChemBase编号: 788995
• 分子式: C14H15ClN2O2
• 平均质量: 278.7341
• 单一同位素质量: 278.08220541
• SMILES: n1c(coc1C)CN1CC(Oc2c(Cl)cccc2)C1
• Canonical SMILES: Cc1occ(n1)CN1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C14H15ClN2O2/c1-10-16-11(9-18-10)6-17-7-12(8-17)19-14-5-3-2-4-13(14)15/h2-5,9,12H,6-8H2,1H3
• InChIKey: WAKUNSNLQIMPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-2-methyl-1,3-oxazole
• IUPAC传统名: 4-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-2-methyl-1,3-oxazole
• 别名: 4-{[3-(2-chlorophenoxy)-1-azetidinyl]methyl}-2-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.148994
• LogD (pH = 7.4): 2.1967628
• Log P: 2.197407
• 摩尔折射率: 72.2868 cm^3
• 极化性: 28.410408 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.59
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4