N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 410676
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(CC(=O)N(Cc2nnc(o2)CC)CC)C(=O)CCC1C
• Canonical SMILES: CCN(C(=O)CN1C(C)CCC1=O)Cc1nnc(o1)CC
• InChI: InChI=1S/C14H22N4O3/c1-4-11-15-16-12(21-11)8-17(5-2)14(20)9-18-10(3)6-7-13(18)19/h10H,4-9H2,1-3H3
• InChIKey: JBEOLYGHVLDBDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.38552
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8614776
• LogD (pH = 7.4): -0.86147755
• Log P: -0.86147755
• 摩尔折射率: 77.955 cm^3
• 极化性: 29.234762 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.94
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6