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

• ChemBase编号: 396040
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)CN1CC(CC1=O)c1ccccc1)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C20H23N3O3/c1-22(12-17-10-18(26-21-17)15-7-8-15)20(25)13-23-11-16(9-19(23)24)14-5-3-2-4-6-14/h2-6,10,15-16H,7-9,11-13H2,1H3
• InChIKey: WSXMUXWILLNREH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.0550574
• 摩尔折射率: 97.2969 cm^3
• 极化性: 37.058735 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
• Acid pKa: 19.448357
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0550566
• LogD (pH = 7.4): 1.0550574

Provided by Chembridge

• Log P: 1.27
• LOG S: -2.86
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0