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

• ChemBase编号: 440802
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C1(=O)C(C(=O)N(Cc2occc2)Cc2ncccc2)CCN1c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C22H21N3O3/c26-21(20-11-13-25(22(20)27)18-8-2-1-3-9-18)24(16-19-10-6-14-28-19)15-17-7-4-5-12-23-17/h1-10,12,14,20H,11,13,15-16H2
• InChIKey: HUQSXQXNQVDWLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.026339
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0324357
• LogD (pH = 7.4): 2.0498776
• Log P: 2.050106
• 摩尔折射率: 103.7765 cm^3
• 极化性: 40.04741 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.99
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6