5-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 753028
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(no2)c2ccccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c26-20-10-16(13-25(20)14-17-8-4-5-9-22-17)21(27)23-12-18-11-19(24-28-18)15-6-2-1-3-7-15/h1-9,11,16H,10,12-14H2,(H,23,27)
• InChIKey: CROWKIGAAZTBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.357263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0521334
• LogD (pH = 7.4): 1.0695921
• Log P: 1.06982
• 摩尔折射率: 102.5892 cm^3
• 极化性: 40.530674 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -1.65
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6