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

• ChemBase编号: 724247
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(no1)COC)Cc1ccncc1
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C17H21N5O4/c1-25-11-14-20-15(26-21-14)4-7-19-17(24)13-8-16(23)22(10-13)9-12-2-5-18-6-3-12/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,24)
• InChIKey: ASZXYOKRKONONE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.720729
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9067813
• LogD (pH = 7.4): -0.79791415
• Log P: -0.7962829
• 摩尔折射率: 92.748 cm^3
• 极化性: 35.039597 Å^3
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.91
• LOG S: -0.2
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 8