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

• ChemBase编号: 697991
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ccncc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C19H24N4O3/c1-13(2)9-16-10-17(26-22-16)19(25)23(11-14-5-7-20-8-6-14)12-15-3-4-18(24)21-15/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3,(H,21,24)/t15-/m0/s1
• InChIKey: LTODSOFLTHYGMT-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.37423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8251111
• LogD (pH = 7.4): 0.9330921
• Log P: 0.93471205
• 摩尔折射率: 97.0321 cm^3
• 极化性: 36.701687 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.47
• LOG S: -0.55
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7