N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 482820
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(noc(c1)CCC)C(=O)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H18N4O3/c1-2-6-13-10-14(20-23-13)17(22)18-11-15-19-16(24-21-15)9-12-7-4-3-5-8-12/h3-5,7-8,10H,2,6,9,11H2,1H3,(H,18,22)
• InChIKey: RDWUTUGQTYQLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.042139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9375334
• LogD (pH = 7.4): 2.9375246
• Log P: 2.9375336
• 摩尔折射率: 89.2798 cm^3
• 极化性: 32.558575 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.04
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7