N,1-diethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 759879
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: C1(C(=O)N(Cc2nnc(o2)CC)CC)CN(C(=O)C1)CC
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C1CN(C(=O)C1)CC)CC
• InChI: InChI=1S/C14H22N4O3/c1-4-11-15-16-12(21-11)9-18(6-3)14(20)10-7-13(19)17(5-2)8-10/h10H,4-9H2,1-3H3
• InChIKey: FDIWMDIJBRGYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N,1-diethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N,1-diethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.020576
• LogD (pH = 7.4): -1.020576
• Log P: -1.020576
• 摩尔折射率: 78.2861 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: -0.23
• LOG S: -2.46
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6