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

• ChemBase编号: 584008
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(onc1CC)CN(C(=O)CCc1ccncc1)C(C)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)CCc1ccncc1)C(C)C
• InChI: InChI=1S/C16H22N4O2/c1-4-14-18-15(22-19-14)11-20(12(2)3)16(21)6-5-13-7-9-17-10-8-13/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: PMYNUSZIBIEWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-3-(pyridin-4-yl)propanamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0013928
• LogD (pH = 7.4): 2.1171646
• Log P: 2.118918
• 摩尔折射率: 84.3997 cm^3
• 极化性: 31.849833 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: 1.09
• LOG S: -1.04
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7