(3E)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenylbut-3-enamide

• ChemBase编号: 742274
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(onc1COC)CN(C(=O)C/C=C/c1ccccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)C/C=C/c1ccccc1)CC
• InChI: InChI=1S/C17H21N3O3/c1-3-20(12-16-18-15(13-22-2)19-23-16)17(21)11-7-10-14-8-5-4-6-9-14/h4-10H,3,11-13H2,1-2H3/b10-7+
• InChIKey: ZNZDHGCMLAYEDH-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenylbut-3-enamide
• IUPAC传统名: (3E)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenylbut-3-enamide
• 别名: (3E)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenylbut-3-enamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3508515
• LogD (pH = 7.4): 2.3508515
• Log P: 2.3508515
• 摩尔折射率: 89.6819 cm^3
• 极化性: 33.34472 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.35
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8