N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(propan-2-yl)propanamide

• ChemBase编号: 343958
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(Cc1nc(no1)CC)C(C)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)CCn1c(C)cccc1=O)C(C)C
• InChI: InChI=1S/C17H24N4O3/c1-5-14-18-15(24-19-14)11-21(12(2)3)17(23)9-10-20-13(4)7-6-8-16(20)22/h6-8,12H,5,9-11H2,1-4H3
• InChIKey: KBHQCQVSLJOPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(propan-2-yl)propanamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6265154
• LogD (pH = 7.4): 1.6265155
• Log P: 1.6265155
• 摩尔折射率: 94.1351 cm^3
• 极化性: 34.228504 Å^3
• 极化表面积: 79.54 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: 0.85
• LOG S: -2.35
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7