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

• ChemBase编号: 574302
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(noc1CC)CN(C(=O)c1cc(c(cc1)OCC=C)OCC)C
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N(Cc1noc(n1)CC)C
• InChI: InChI=1S/C18H23N3O4/c1-5-10-24-14-9-8-13(11-15(14)23-7-3)18(22)21(4)12-16-19-17(6-2)25-20-16/h5,8-9,11H,1,6-7,10,12H2,2-4H3
• InChIKey: HULHOGPWUKXQCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.784143
• LogD (pH = 7.4): 2.784143
• Log P: 2.784143
• 摩尔折射率: 95.5745 cm^3
• 极化性: 35.507763 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 2.15
• LOG S: -3.55
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9