1-[3-(2-methylphenoxy)azetidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 512356
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)CCN2OCCC2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CCN1CCCO1
• InChI: InChI=1S/C16H22N2O3/c1-13-5-2-3-6-15(13)21-14-11-17(12-14)16(19)7-9-18-8-4-10-20-18/h2-3,5-6,14H,4,7-12H2,1H3
• InChIKey: HDPHQFLHUMGOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 2-{3-[3-(2-methylphenoxy)azetidin-1-yl]-3-oxopropyl}isoxazolidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0925862
• LogD (pH = 7.4): 1.0927855
• Log P: 1.092788
• 摩尔折射率: 79.5309 cm^3
• 极化性: 31.319471 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.12
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5