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

• ChemBase编号: 357242
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C18H22N4O3/c1-3-16-20-12(2)17(25-16)18(24)22(10-13-5-4-8-19-9-13)11-14-6-7-15(23)21-14/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3,(H,21,23)/t14-/m0/s1
• InChIKey: CGYQJCGLHCSCQV-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.576292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16872734
• LogD (pH = 7.4): -0.0974747
• Log P: -0.096464984
• 摩尔折射率: 91.5906 cm^3
• 极化性: 34.794243 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: -2.43
• LOG S: 0.37
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6