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

• ChemBase编号: 400237
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(on1)CC)Cc1ncccc1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C17H21N5O3/c1-2-15-20-14(21-25-15)6-8-19-17(24)12-9-16(23)22(10-12)11-13-5-3-4-7-18-13/h3-5,7,12H,2,6,8-11H2,1H3,(H,19,24)
• InChIKey: FZXWXFNIWIYSKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.808939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22357798
• LogD (pH = 7.4): 0.2411385
• Log P: 0.24136735
• 摩尔折射率: 90.3993 cm^3
• 极化性: 34.231453 Å^3
• 极化表面积: 101.22 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: 1
• Log P: -1.22
• LOG S: -0.67
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7