N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 660150
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)CN1CC(CC1=O)c1ccccc1)C
• InChI: InChI=1S/C19H23N3O3/c1-3-16-10-17(25-20-16)12-21(2)19(24)13-22-11-15(9-18(22)23)14-7-5-4-6-8-14/h4-8,10,15H,3,9,11-13H2,1-2H3
• InChIKey: UHSKMOBPBXYUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.44352
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1021588
• LogD (pH = 7.4): 1.102162
• Log P: 1.102162
• 摩尔折射率: 94.5719 cm^3
• 极化性: 35.941856 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6