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

• ChemBase编号: 385849
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(C(=O)N(Cc2c(OCC=C)cccc2)CC)nonc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1nonc1)CC
• InChI: InChI=1S/C15H17N3O3/c1-3-9-20-14-8-6-5-7-12(14)11-18(4-2)15(19)13-10-16-21-17-13/h3,5-8,10H,1,4,9,11H2,2H3
• InChIKey: LCITYHWHWOJXRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9007934
• LogD (pH = 7.4): 1.9007934
• Log P: 1.9007934
• 摩尔折射率: 79.9155 cm^3
• 极化性: 29.393017 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.87
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7