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

• ChemBase编号: 758835
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C16H17N3O3/c1-2-10-7-11(22-19-10)9-17-15(20)8-14-12-5-3-4-6-13(12)16(21)18-14/h3-7,14H,2,8-9H2,1H3,(H,17,20)(H,18,21)
• InChIKey: NPHPROZNOITRFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.150425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.83120835
• LogD (pH = 7.4): 0.831211
• Log P: 0.8312117
• 摩尔折射率: 80.9113 cm^3
• 极化性: 30.222612 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 0.7
• LOG S: -3.69
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4