N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 540665
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N(Cc2nc(no2)CC)CC)c(N2CCCC2)cccc1
• Canonical SMILES: CCN(C(=O)c1ccccc1N1CCCC1)Cc1onc(n1)CC
• InChI: InChI=1S/C18H24N4O2/c1-3-16-19-17(24-20-16)13-21(4-2)18(23)14-9-5-6-10-15(14)22-11-7-8-12-22/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
• InChIKey: CZRGTIDPSZJGDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0224702
• LogD (pH = 7.4): 3.0229354
• Log P: 3.0229414
• 摩尔折射率: 95.455 cm^3
• 极化性: 34.78225 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.8
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6