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

• ChemBase编号: 725977
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CC1NC(=O)c2c1cccc2)CC
• Canonical SMILES: CCN(C(=O)CC1NC(=O)c2c1cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H24N4O3/c1-4-23(11-16-21-17(26-22-16)9-12(2)3)18(24)10-15-13-7-5-6-8-14(13)19(25)20-15/h5-8,12,15H,4,9-11H2,1-3H3,(H,20,25)
• InChIKey: XDOCQHDBCKSZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.241041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1505656
• LogD (pH = 7.4): 2.1505656
• Log P: 2.1505656
• 摩尔折射率: 98.3627 cm^3
• 极化性: 36.713333 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 1.01
• LOG S: -2.66
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7