5-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 422346
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(C(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)ncoc1C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ncoc1C)Cc1cccnc1
• InChI: InChI=1S/C16H18N4O3/c1-11-15(18-10-23-11)16(22)20(8-12-3-2-6-17-7-12)9-13-4-5-14(21)19-13/h2-3,6-7,10,13H,4-5,8-9H2,1H3,(H,19,21)/t13-/m0/s1
• InChIKey: WBWAYLJDXURCFT-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(3-pyridinylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.400158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45828718
• LogD (pH = 7.4): -0.38703504
• Log P: -0.38602522
• 摩尔折射率: 82.8317 cm^3
• 极化性: 31.207006 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -0.77
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5