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

• ChemBase编号: 533527
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: N1(C(=O)CC(C1)C(=O)NCCOc1nonc1C)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N5O4/c1-11-16(20-25-19-11)24-6-5-18-15(23)13-7-14(22)21(10-13)9-12-3-2-4-17-8-12/h2-4,8,13H,5-7,9-10H2,1H3,(H,18,23)
• InChIKey: VRIPVDXLHUTZSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.547046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1672988
• LogD (pH = 7.4): -1.0960342
• Log P: -1.0950246
• 摩尔折射率: 88.2429 cm^3
• 极化性: 33.13565 Å^3
• 极化表面积: 110.45 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: 7
• 质子供体: 1
• Log P: -1.23
• LOG S: -0.68
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 7