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

• ChemBase编号: 602770
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc(on1)CCC(=O)N(Cc1ncccc1)CC)c1c(C)cccc1
• Canonical SMILES: CCN(C(=O)CCc1onc(n1)c1ccccc1C)Cc1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-3-24(14-16-9-6-7-13-21-16)19(25)12-11-18-22-20(23-26-18)17-10-5-4-8-15(17)2/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: SYROABQNWAWPNH-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-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-ethyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3144617
• LogD (pH = 7.4): 3.332023
• Log P: 3.3322518
• 摩尔折射率: 110.7581 cm^3
• 极化性: 38.427128 Å^3
• 极化表面积: 72.12 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: 1.51
• LOG S: -1.75
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7