N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 835847
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(onc1COC)CN(C(=O)c1cc(OCC(=C)C)ccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cccc(c1)OCC(=C)C)CC
• InChI: InChI=1S/C18H23N3O4/c1-5-21(10-17-19-16(12-23-4)20-25-17)18(22)14-7-6-8-15(9-14)24-11-13(2)3/h6-9H,2,5,10-12H2,1,3-4H3
• InChIKey: KRNLEXBXSFKEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.336375
• LogD (pH = 7.4): 2.336375
• Log P: 2.336375
• 摩尔折射率: 95.2198 cm^3
• 极化性: 35.59619 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: 1.85
• LOG S: -3.3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9