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

• ChemBase编号: 408636
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(C(=O)N(Cc2nc(no2)C)CC)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)Cc1cccnc1)Cc1onc(n1)C
• InChI: InChI=1S/C17H21N5O3/c1-3-21(11-15-19-12(2)20-25-15)17(24)14-7-16(23)22(10-14)9-13-5-4-6-18-8-13/h4-6,8,14H,3,7,9-11H2,1-2H3
• InChIKey: JAAYQUMMHZUQFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24496089
• LogD (pH = 7.4): -0.17313936
• Log P: -0.17212248
• 摩尔折射率: 91.2405 cm^3
• 极化性: 34.229652 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: -1.09
• LOG S: -0.78
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6