N-(2-methyl-1-{3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}propyl)acetamide

• ChemBase编号: 576901
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(nc(no1)Cc1cc(ccc1)C)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(c1onc(n1)Cc1cccc(c1)C)C(C)C
• InChI: InChI=1S/C16H21N3O2/c1-10(2)15(17-12(4)20)16-18-14(19-21-16)9-13-7-5-6-11(3)8-13/h5-8,10,15H,9H2,1-4H3,(H,17,20)
• InChIKey: XZDAIWNMPSPFHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.494244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1860228
• LogD (pH = 7.4): 3.1860197
• Log P: 3.186023
• 摩尔折射率: 81.7953 cm^3
• 极化性: 30.815432 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.9
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5