N-ethyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylprop-2-en-1-yl)propanamide

• ChemBase编号: 379825
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc(on1)CCC(=O)N(CC(=C)C)CC)c1c(C)cccc1
• Canonical SMILES: CCN(C(=O)CCc1onc(n1)c1ccccc1C)CC(=C)C
• InChI: InChI=1S/C18H23N3O2/c1-5-21(12-13(2)3)17(22)11-10-16-19-18(20-23-16)15-9-7-6-8-14(15)4/h6-9H,2,5,10-12H2,1,3-4H3
• InChIKey: RDFMAIGWDKADBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6466024
• LogD (pH = 7.4): 3.6466026
• Log P: 3.6466026
• 摩尔折射率: 102.2693 cm^3
• 极化性: 35.017586 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.55
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7