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

• ChemBase编号: 382259
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nnc(o2)CC)CC)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)C1CCCC1)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H26N4O3/c1-3-14-18-19-15(24-14)11-20(4-2)17(23)12-9-16(22)21(10-12)13-7-5-6-8-13/h12-13H,3-11H2,1-2H3
• InChIKey: BEMHOEZLDKZWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-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): -0.022682229
• LogD (pH = 7.4): -0.022682052
• Log P: -0.022682048
• 摩尔折射率: 89.9507 cm^3
• 极化性: 34.008236 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: 0.73
• LOG S: -2.26
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6