5-(2,5-dimethylphenoxymethyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 525315
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)c1noc(c1)COc1cc(C)ccc1C)C
• InChI: InChI=1S/C16H20N2O4/c1-10-4-5-11(2)15(6-10)21-9-13-7-14(18-22-13)16(20)17-12(3)8-19/h4-7,12,19H,8-9H2,1-3H3,(H,17,20)/t12-/m0/s1
• InChIKey: LYCFIPVTDOUWDE-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-[(1S)-2-hydroxy-1-methylethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.277747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0380766
• LogD (pH = 7.4): 2.0380716
• Log P: 2.0380766
• 摩尔折射率: 82.8499 cm^3
• 极化性: 30.98129 Å^3
• 极化表面积: 84.59 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: 2
• Log P: 1.07
• LOG S: -2.33
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6