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

• ChemBase编号: 437505
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C15H19N3O3/c1-18(10-12-5-3-2-4-6-12)11-13-9-14(17-21-13)15(20)16-7-8-19/h2-6,9,19H,7-8,10-11H2,1H3,(H,16,20)
• InChIKey: VWDAXGGJXYOXMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.189217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87076956
• LogD (pH = 7.4): 0.531065
• Log P: 0.6937269
• 摩尔折射率: 80.4282 cm^3
• 极化性: 30.117233 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.5
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7