2-ethyl-4-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 726437
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(C(=O)N[C@H]2[C@@H](C2)c2ccccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C16H18N2O2/c1-3-14-17-10(2)15(20-14)16(19)18-13-9-12(13)11-7-5-4-6-8-11/h4-8,12-13H,3,9H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: XIDJWSXSXHMTOR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[(1R*,2S*)-2-phenylcyclopropyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0518
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.828766
• LogD (pH = 7.4): 1.8287667
• Log P: 1.8287668
• 摩尔折射率: 76.0569 cm^3
• 极化性: 28.912577 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.28
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4