3-(dimethyl-1,2-oxazol-4-yl)-1-(2,2-dimethylmorpholin-4-yl)propan-1-one

• ChemBase编号: 641909
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(OCC1)(C)C
• Canonical SMILES: O=C(N1CCOC(C1)(C)C)CCc1c(C)noc1C
• InChI: InChI=1S/C14H22N2O3/c1-10-12(11(2)19-15-10)5-6-13(17)16-7-8-18-14(3,4)9-16/h5-9H2,1-4H3
• InChIKey: ZCPKSDNWFDOTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-(2,2-dimethylmorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-(2,2-dimethylmorpholin-4-yl)propan-1-one
• 别名: 4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2,2-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8700463
• LogD (pH = 7.4): 0.8700997
• Log P: 0.87010044
• 摩尔折射率: 72.8969 cm^3
• 极化性: 27.617758 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.09
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3