2-(dimethyl-1,2-oxazol-4-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 756972
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(CC(=O)N(Cc2c(OCC=C)cccc2)CC)c(onc1C)C
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)Cc1c(C)noc1C)CC
• InChI: InChI=1S/C19H24N2O3/c1-5-11-23-18-10-8-7-9-16(18)13-21(6-2)19(22)12-17-14(3)20-24-15(17)4/h5,7-10H,1,6,11-13H2,2-4H3
• InChIKey: CBMXXOQJKZLPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[2-(allyloxy)benzyl]-2-(3,5-dimethylisoxazol-4-yl)-N-ethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6016927
• LogD (pH = 7.4): 2.6017396
• Log P: 2.6017401
• 摩尔折射率: 95.1515 cm^3
• 极化性: 35.80006 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.55
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8