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

• ChemBase编号: 529784
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1c(noc1COC)CNC(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C16H19N3O4/c1-11(2)9-22-13-6-4-12(5-7-13)16(20)17-8-14-18-15(10-21-3)23-19-14/h4-7H,1,8-10H2,2-3H3,(H,17,20)
• InChIKey: WPLCLZVYRCXRKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.610511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7510039
• LogD (pH = 7.4): 1.751004
• Log P: 1.751004
• 摩尔折射率: 85.5745 cm^3
• 极化性: 31.930756 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.65
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8