N-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}butanamide

• ChemBase编号: 760927
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N(Cc1nc(on1)C(C)C)C)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H24N4O3/c1-5-15(23-10-13-8-6-7-9-14(13)18(23)24)19(25)22(4)11-16-20-17(12(2)3)26-21-16/h6-9,12,15H,5,10-11H2,1-4H3
• InChIKey: VSLHXIVKLJDDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}butanamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.251869
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.611074
• LogD (pH = 7.4): 2.611074
• Log P: 2.611074
• 摩尔折射率: 98.584 cm^3
• 极化性: 36.713314 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.83
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6