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

• ChemBase编号: 850120
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(onc1C)C(NC(=O)c1c(OCC(=C)C)cccc1)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C17H21N3O3/c1-5-14(17-18-12(4)20-23-17)19-16(21)13-8-6-7-9-15(13)22-10-11(2)3/h6-9,14H,2,5,10H2,1,3-4H3,(H,19,21)
• InChIKey: ALASRVFGFYPIQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9982786
• LogD (pH = 7.4): 2.9982784
• Log P: 2.9982786
• 摩尔折射率: 88.139 cm^3
• 极化性: 32.970398 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.71
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7