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

• ChemBase编号: 855363
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: N1(Cc2onc(c2)C)CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1noc(c1)CN1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C15H18N2O2/c1-11-5-3-4-6-15(11)18-14-9-17(10-14)8-13-7-12(2)16-19-13/h3-7,14H,8-10H2,1-2H3
• InChIKey: WWMBQTJRSYQBGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8059499
• LogD (pH = 7.4): 2.3616478
• Log P: 2.3762724
• 摩尔折射率: 73.8063 cm^3
• 极化性: 28.268196 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: 1.89
• LOG S: -1.69
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4