2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 371654
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)CN1CC(CC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H25N3O3/c1-3-17-11-18(26-21-17)13-22(2)20(25)14-23-12-16(10-19(23)24)9-15-7-5-4-6-8-15/h4-8,11,16H,3,9-10,12-14H2,1-2H3
• InChIKey: XJBPRPHGXRORBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.444008
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5467274
• LogD (pH = 7.4): 1.5467306
• Log P: 1.5467308
• 摩尔折射率: 99.1729 cm^3
• 极化性: 37.77957 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7