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

• ChemBase编号: 763225
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(onc1CC)CN(C(C(=O)Nc1ccc(cc1)C)C)CC
• Canonical SMILES: CCN(C(C(=O)Nc1ccc(cc1)C)C)Cc1onc(n1)CC
• InChI: InChI=1S/C17H24N4O2/c1-5-15-19-16(23-20-15)11-21(6-2)13(4)17(22)18-14-9-7-12(3)8-10-14/h7-10,13H,5-6,11H2,1-4H3,(H,18,22)
• InChIKey: VSVSCTZVCIGEGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.663288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1287885
• LogD (pH = 7.4): 3.4356694
• Log P: 3.441396
• 摩尔折射率: 92.4407 cm^3
• 极化性: 34.174267 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: 2.52
• LOG S: -3.66
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7