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

• ChemBase编号: 673122
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nnc(o2)CC)CC)C1)C(C)(C)C
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)C(C)(C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H26N4O3/c1-6-12-17-18-13(23-12)10-19(7-2)15(22)11-8-14(21)20(9-11)16(3,4)5/h11H,6-10H2,1-5H3
• InChIKey: FNVOGDHJYBZNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-ethyl-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): -0.3234244
• LogD (pH = 7.4): -0.32342428
• Log P: -0.32342428
• 摩尔折射率: 87.3431 cm^3
• 极化性: 32.892014 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: 0.46
• LOG S: -1.94
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6