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

• ChemBase编号: 674921
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)cc(no1)C(C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1onc(c1)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O3/c1-12(2)15-9-16(25-21-15)18(24)22(10-13-5-3-4-8-19-13)11-14-6-7-17(23)20-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,20,23)/t14-/m0/s1
• InChIKey: MFCORHYBWLRGPS-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.563713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80991036
• LogD (pH = 7.4): 0.82735485
• Log P: 0.8275825
• 摩尔折射率: 91.9348 cm^3
• 极化性: 34.86949 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: -2.0
• LOG S: 0.001
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6