5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-3-phenyl-1,2-oxazole

• ChemBase编号: 674767
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1c(cc(o1)CN1CC(Oc2c(OC)cccc2)C1)c1ccccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-23-19-9-5-6-10-20(19)24-17-13-22(14-17)12-16-11-18(21-25-16)15-7-3-2-4-8-15/h2-11,17H,12-14H2,1H3
• InChIKey: RWMGPNCHTAKUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-3-phenyl-1,2-oxazole
• IUPAC传统名: 5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-3-phenyl-1,2-oxazole
• 别名: 5-{[3-(2-methoxyphenoxy)-1-azetidinyl]methyl}-3-phenylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9617357
• LogD (pH = 7.4): 3.5885735
• Log P: 3.6068852
• 摩尔折射率: 95.401 cm^3
• 极化性: 38.22511 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.69
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6