N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-5-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 778820
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1noc(c1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C21H20N4O3/c26-20-10-9-17(23-20)14-25(13-16-8-4-5-11-22-16)21(27)18-12-19(28-24-18)15-6-2-1-3-7-15/h1-8,11-12,17H,9-10,13-14H2,(H,23,26)/t17-/m0/s1
• InChIKey: BVMJAGBHINWREN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-5-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-5-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-5-phenyl-N-(2-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.667832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.468094
• LogD (pH = 7.4): 1.4855384
• Log P: 1.4857658
• 摩尔折射率: 102.9061 cm^3
• 极化性: 40.33171 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: -1.23
• LOG S: -0.9
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6