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

• ChemBase编号: 601202
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(noc(c1)C(C)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1noc(c1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H22N4O3/c1-12(2)16-9-15(21-25-16)18(24)22(10-13-5-7-19-8-6-13)11-14-3-4-17(23)20-14/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,20,23)/t14-/m0/s1
• InChIKey: YTHFNPWRNRIJRI-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.572887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81452376
• LogD (pH = 7.4): 0.92250425
• Log P: 0.924124
• 摩尔折射率: 92.5599 cm^3
• 极化性: 34.870766 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: -1.8
• LOG S: -0.17
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6