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

• ChemBase编号: 852603
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(CO)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)CN(Cc1ccccc1)C)CO
• InChI: InChI=1S/C17H23N3O3/c1-3-14(12-21)18-17(22)16-9-15(23-19-16)11-20(2)10-13-7-5-4-6-8-13/h4-9,14,21H,3,10-12H2,1-2H3,(H,18,22)
• InChIKey: YZIZQHDLLPSJLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.310129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06842074
• LogD (pH = 7.4): 1.4701942
• Log P: 1.6328243
• 摩尔折射率: 89.371 cm^3
• 极化性: 33.790085 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: 0.74
• LOG S: -2.15
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8