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

• ChemBase编号: 339754
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nnc(o2)CC)CC)C1)C1CC1
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)C1CC1)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H22N4O3/c1-3-12-16-17-13(22-12)9-18(4-2)15(21)10-7-14(20)19(8-10)11-5-6-11/h10-11H,3-9H2,1-2H3
• InChIKey: WGLJYHBVPUNAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-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): -0.9118195
• LogD (pH = 7.4): -0.9118194
• Log P: -0.9118194
• 摩尔折射率: 80.7487 cm^3
• 极化性: 30.351044 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: -0.4
• LOG S: -2.4
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6