2-(dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-ethylmorpholin-4-yl]ethan-1-one

• ChemBase编号: 678813
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(CC(=O)N2[C@H](COCC2)CC)c(onc1C)C
• Canonical SMILES: CC[C@H]1COCCN1C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C13H20N2O3/c1-4-11-8-17-6-5-15(11)13(16)7-12-9(2)14-18-10(12)3/h11H,4-8H2,1-3H3/t11-/m0/s1
• InChIKey: ZUBDEDDMSJGWHX-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-ethylmorpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-ethylmorpholin-4-yl]ethanone
• 别名: (3S)-4-[(3,5-dimethylisoxazol-4-yl)acetyl]-3-ethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6674299
• LogD (pH = 7.4): 0.6674769
• Log P: 0.6674775
• 摩尔折射率: 68.1817 cm^3
• 极化性: 25.785116 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: 1.19
• LOG S: -2.06
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3