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

• ChemBase编号: 513531
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(noc1C)CN(CC(=O)NC(c1ccc(cc1)C)C)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)CC(=O)NC(c1ccc(cc1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-5-21(10-16-19-14(4)23-20-16)11-17(22)18-13(3)15-8-6-12(2)7-9-15/h6-9,13H,5,10-11H2,1-4H3,(H,18,22)
• InChIKey: WRANFTSCKQORTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.984068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3017535
• LogD (pH = 7.4): 2.3570309
• Log P: 2.357783
• 摩尔折射率: 90.7929 cm^3
• 极化性: 34.18352 Å^3
• 极化表面积: 71.26 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: 2.02
• LOG S: -3.23
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7