2-(3-methyl-1,2-oxazol-5-yl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 518288
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)Cc1onc(c1)C
• InChI: InChI=1S/C16H18N2O3/c1-11-5-3-4-6-15(11)20-14-9-18(10-14)16(19)8-13-7-12(2)17-21-13/h3-7,14H,8-10H2,1-2H3
• InChIKey: LHMYFTMBTLGTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethanone
• 别名: 3-methyl-5-{2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxoethyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7130287
• LogD (pH = 7.4): 1.7130333
• Log P: 1.7130334
• 摩尔折射率: 78.1868 cm^3
• 极化性: 29.812788 Å^3
• 极化表面积: 55.57 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: 1.51
• LOG S: -2.58
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4