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

• ChemBase编号: 464716
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC(c1ccccc1)O)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-24(14-16-8-4-2-5-9-16)15-18-12-19(23-27-18)21(26)22-13-20(25)17-10-6-3-7-11-17/h2-12,20,25H,13-15H2,1H3,(H,22,26)
• InChIKey: WGDSQCNLEYWMHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91348153
• LogD (pH = 7.4): 2.3153086
• Log P: 2.477967
• 摩尔折射率: 104.711 cm^3
• 极化性: 39.684906 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: 1.52
• LOG S: -3.16
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8