N-(furan-3-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 748435
• 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)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1cocc1
• InChI: InChI=1S/C16H17N3O3/c20-15-7-14(16(21)18-8-13-3-6-22-11-13)10-19(15)9-12-1-4-17-5-2-12/h1-6,11,14H,7-10H2,(H,18,21)
• InChIKey: GJNQWFCAKBBPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(3-furylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.668798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29863226
• LogD (pH = 7.4): -0.19064811
• Log P: -0.18902849
• 摩尔折射率: 79.5411 cm^3
• 极化性: 30.494951 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