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

• ChemBase编号: 704026
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: n1c(coc1C)CN1CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1occ(n1)CN1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C15H18N2O2/c1-11-5-3-4-6-15(11)19-14-8-17(9-14)7-13-10-18-12(2)16-13/h3-6,10,14H,7-9H2,1-2H3
• InChIKey: KXLDSPVPRKMTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 2-methyl-4-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-1,3-oxazole
• 别名: 2-methyl-4-{[3-(2-methylphenoxy)-1-azetidinyl]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): 1.9302949
• LogD (pH = 7.4): 2.1040506
• Log P: 2.1067836
• 摩尔折射率: 72.5232 cm^3
• 极化性: 28.267351 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: 1.52
• LOG S: -1.38
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4