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

• ChemBase编号: 567918
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)CC(C(=O)NCc2oc3c(c2)cccc3)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H19N3O3/c24-19-9-16(13-23(19)12-14-4-3-7-21-10-14)20(25)22-11-17-8-15-5-1-2-6-18(15)26-17/h1-8,10,16H,9,11-13H2,(H,22,25)
• InChIKey: YAIMURKGWBBRSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6775762
• LogD (pH = 7.4): 0.74884063
• Log P: 0.7498505
• 摩尔折射率: 95.7463 cm^3
• 极化性: 37.97093 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: 0.63
• LOG S: -0.99
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5