N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 602819
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: N1(C(=O)CC(NC(=O)CN2C(=O)OCC2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(CN1CCOC1=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O4/c18-13-3-1-2-12(8-13)4-5-20-10-14(9-16(20)23)19-15(22)11-21-6-7-25-17(21)24/h1-3,8,14H,4-7,9-11H2,(H,19,22)
• InChIKey: NJBRIJRMXGSTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.407805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6203734
• LogD (pH = 7.4): 0.6203734
• Log P: 0.6203734
• 摩尔折射率: 90.9906 cm^3
• 极化性: 35.425407 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.67
• LOG S: -2.44
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6