N-{1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl}acetamide

• ChemBase编号: 383808
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1c(onc1c1cc(OC)ccc1)C(NC(=O)C)C(C)C
• Canonical SMILES: COc1cccc(c1)c1noc(n1)C(C(C)C)NC(=O)C
• InChI: InChI=1S/C15H19N3O3/c1-9(2)13(16-10(3)19)15-17-14(18-21-15)11-6-5-7-12(8-11)20-4/h5-9,13H,1-4H3,(H,16,19)
• InChIKey: GLITUWWICROJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl}acetamide
• IUPAC传统名: N-{1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl}acetamide
• 别名: N-{1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.4571495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.527354
• LogD (pH = 7.4): 2.5273507
• Log P: 2.527354
• 摩尔折射率: 89.2821 cm^3
• 极化性: 30.500937 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.74
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5