2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 856796
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C(N(Cc1nocc1)C)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-20(12-16-7-8-24-19-16)18(23)13-21-11-15(10-17(21)22)9-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3
• InChIKey: DYKRULODHVRBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-(isoxazol-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.448847
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8762953
• LogD (pH = 7.4): 0.87629545
• Log P: 0.87629545
• 摩尔折射率: 89.5548 cm^3
• 极化性: 34.184685 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: 0.59
• LOG S: -2.09
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6