N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 657676
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(C(=O)N(Cc2nc(no2)CC)CC)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)Cc1ccncc1)Cc1onc(n1)CC
• InChI: InChI=1S/C18H23N5O3/c1-3-15-20-16(26-21-15)12-22(4-2)18(25)14-9-17(24)23(11-14)10-13-5-7-19-8-6-13/h5-8,14H,3-4,9-12H2,1-2H3
• InChIKey: MNVOOUJLFOCHNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36634898
• LogD (pH = 7.4): 0.4752162
• Log P: 0.47684744
• 摩尔折射率: 95.8674 cm^3
• 极化性: 36.059414 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.56
• LOG S: -1.34
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7