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

• ChemBase编号: 537760
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(onc1CC)CN(C(=O)C(c1cc(ccc1)C)N(C)C)CC
• Canonical SMILES: CCN(C(=O)C(c1cccc(c1)C)N(C)C)Cc1onc(n1)CC
• InChI: InChI=1S/C18H26N4O2/c1-6-15-19-16(24-20-15)12-22(7-2)18(23)17(21(4)5)14-10-8-9-13(3)11-14/h8-11,17H,6-7,12H2,1-5H3
• InChIKey: SLGKPHLYTUHHHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1117504
• LogD (pH = 7.4): 2.7070777
• Log P: 3.0065572
• 摩尔折射率: 95.643 cm^3
• 极化性: 36.020798 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.35
• LOG S: -3.62
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7