N-(furan-3-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 442602
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: N1(C(=O)CC(C(=O)NCc2cocc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1cocc1
• InChI: InChI=1S/C16H17N3O3/c20-15-7-13(16(21)18-8-12-4-6-22-11-12)9-19(15)10-14-3-1-2-5-17-14/h1-6,11,13H,7-10H2,(H,18,21)
• InChIKey: WIFBYEFCQXLWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(3-furylmethyl)-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.677631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12524284
• LogD (pH = 7.4): -0.107784145
• Log P: -0.10755659
• 摩尔折射率: 79.0189 cm^3
• 极化性: 30.496025 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -0.83
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5