N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 375856
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(C(=O)CC(C1)NC(=O)CN1C(=O)OCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CN1CCOC1=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c24-18(13-22-8-9-27-20(22)26)21-16-10-19(25)23(12-16)11-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,16H,8-13H2,(H,21,24)
• InChIKey: LVEPWBWRSFMWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.222595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7171443
• LogD (pH = 7.4): 0.7171443
• Log P: 0.7171443
• 摩尔折射率: 97.881 cm^3
• 极化性: 39.105648 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.81
• LOG S: -2.57
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5