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

• ChemBase编号: 333269
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(=O)NC(CC(=O)N(Cc2cc(no2)C(C)C)C)c2c1cccc2
• Canonical SMILES: O=C(N(Cc1onc(c1)C(C)C)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c1-11(2)15-8-12(24-20-15)10-21(3)17(22)9-16-13-6-4-5-7-14(13)18(23)19-16/h4-8,11,16H,9-10H2,1-3H3,(H,19,23)
• InChIKey: HQCHAMVCDYDZDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.243689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5978715
• LogD (pH = 7.4): 1.5978739
• Log P: 1.597874
• 摩尔折射率: 90.3825 cm^3
• 极化性: 33.889282 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.69
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5