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

• ChemBase编号: 819728
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(onc1CCOC)CN(C(=O)c1ccc(OCC(=C)C)cc1)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)c1ccc(cc1)OCC(=C)C)C
• InChI: InChI=1S/C18H23N3O4/c1-13(2)12-24-15-7-5-14(6-8-15)18(22)21(3)11-17-19-16(20-25-17)9-10-23-4/h5-8H,1,9-12H2,2-4H3
• InChIKey: LCEJUQXPRWASFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-4-[(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): 2.1773713
• LogD (pH = 7.4): 2.1773713
• Log P: 2.1773713
• 摩尔折射率: 95.1706 cm^3
• 极化性: 35.52128 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: 1.08
• LOG S: -2.64
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9