5-{[benzyl(methyl)amino]methyl}-N-(1,3-dihydroxypropan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 476643
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1noc(c1)CN(Cc1ccccc1)C)CO
• InChI: InChI=1S/C16H21N3O4/c1-19(8-12-5-3-2-4-6-12)9-14-7-15(18-23-14)16(22)17-13(10-20)11-21/h2-7,13,20-21H,8-11H2,1H3,(H,17,22)
• InChIKey: BZPPYGIBJSMKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-(1,3-dihydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-(1,3-dihydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[2-hydroxy-1-(hydroxymethyl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.282545
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5009714
• LogD (pH = 7.4): -0.099225394
• Log P: 0.06339195
• 摩尔折射率: 86.3907 cm^3
• 极化性: 32.602314 Å^3
• 极化表面积: 98.83 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: 6
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.68
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 8