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

• ChemBase编号: 399051
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(c1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC(c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-16(18-11-7-4-8-12-18)22-21(25)20-13-19(26-23-20)15-24(2)14-17-9-5-3-6-10-17/h3-13,16H,14-15H2,1-2H3,(H,22,25)
• InChIKey: ROJAUHWDIPNZTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.318819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9605358
• LogD (pH = 7.4): 3.3622673
• Log P: 3.524877
• 摩尔折射率: 103.1673 cm^3
• 极化性: 39.068615 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.98
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7