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

• ChemBase编号: 654969
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-24(13-12-17-8-4-2-5-9-17)16-19-14-20(23-26-19)21(25)22-15-18-10-6-3-7-11-18/h2-11,14H,12-13,15-16H2,1H3,(H,22,25)
• InChIKey: WEDNOYOOKIQZEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1486993
• LogD (pH = 7.4): 2.8724518
• Log P: 3.3969631
• 摩尔折射率: 103.5035 cm^3
• 极化性: 38.994137 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.03
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8