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

• ChemBase编号: 848574
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: C1(C(=O)N(Cc2nnc(o2)C)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C12H18N4O3/c1-4-16-6-9(5-11(16)17)12(18)15(3)7-10-14-13-8(2)19-10/h9H,4-7H2,1-3H3
• InChIKey: GDJBIOULFCHQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-methyl-N-[(5-methyl-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): -2.07792
• LogD (pH = 7.4): -2.0779197
• Log P: -2.0779197
• 摩尔折射率: 68.9106 cm^3
• 极化性: 25.586142 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.3
• LOG S: -1.34
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4