3-ethyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 427070
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(C(=O)N[C@@H](Cc2ccccc2)COC)onc(c1)CC
• Canonical SMILES: COC[C@@H](NC(=O)c1onc(c1)CC)Cc1ccccc1
• InChI: InChI=1S/C16H20N2O3/c1-3-13-10-15(21-18-13)16(19)17-14(11-20-2)9-12-7-5-4-6-8-12/h4-8,10,14H,3,9,11H2,1-2H3,(H,17,19)/t14-/m0/s1
• InChIKey: IYMFMIIIMNAWRI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1,2-oxazole-5-carboxamide
• 别名: N-[(1S)-1-benzyl-2-methoxyethyl]-3-ethylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.570111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1899395
• LogD (pH = 7.4): 2.1899145
• Log P: 2.1899407
• 摩尔折射率: 80.6523 cm^3
• 极化性: 30.421522 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.74
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7