N-(2-hydroxypropyl)-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 563784
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NCC(O)C
• Canonical SMILES: CC(CNC(=O)c1noc(c1)CN(CCc1ccccc1)C)O
• InChI: InChI=1S/C17H23N3O3/c1-13(21)11-18-17(22)16-10-15(23-19-16)12-20(2)9-8-14-6-4-3-5-7-14/h3-7,10,13,21H,8-9,11-12H2,1-2H3,(H,18,22)
• InChIKey: QKNYTLMCLOSWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxypropyl)-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-hydroxypropyl)-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(2-hydroxypropyl)-5-{[methyl(2-phenylethyl)amino]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.185757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8493726
• LogD (pH = 7.4): 0.87439793
• Log P: 1.3989631
• 摩尔折射率: 89.602 cm^3
• 极化性: 33.717205 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.89
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8