N-ethyl-3-methyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 378220
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(C(=O)N(Cc2c(OCC=C)cccc2)CC)ON=C(C1)C
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C1ON=C(C1)C)CC
• InChI: InChI=1S/C17H22N2O3/c1-4-10-21-15-9-7-6-8-14(15)12-19(5-2)17(20)16-11-13(3)18-22-16/h4,6-9,16H,1,5,10-12H2,2-3H3
• InChIKey: YSPHEJNZMARJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-ethyl-3-methyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-3-methyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.363218
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.407648
• LogD (pH = 7.4): 2.4171484
• Log P: 2.417271
• 摩尔折射率: 85.0717 cm^3
• 极化性: 32.916344 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.5
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 7