3-ethoxy-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 753980
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(onc1CC)C(NC(=O)c1cc(c(cc1)OCC=C)OCC)C
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)NC(c1onc(n1)CC)C
• InChI: InChI=1S/C18H23N3O4/c1-5-10-24-14-9-8-13(11-15(14)23-7-3)17(22)19-12(4)18-20-16(6-2)21-25-18/h5,8-9,11-12H,1,6-7,10H2,2-4H3,(H,19,22)
• InChIKey: NDFAMDXWXYLMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3-ethoxy-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3-ethoxy-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.328683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.073052
• LogD (pH = 7.4): 3.073052
• Log P: 3.073052
• 摩尔折射率: 95.1717 cm^3
• 极化性: 35.507378 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.83
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 9