2-[(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazol-3-yl)formamido]acetamide

• ChemBase编号: 688191
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NCC(=O)N
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC(=O)N)CCc1ccccc1
• InChI: InChI=1S/C16H20N4O3/c1-20(8-7-12-5-3-2-4-6-12)11-13-9-14(19-23-13)16(22)18-10-15(17)21/h2-6,9H,7-8,10-11H2,1H3,(H2,17,21)(H,18,22)
• InChIKey: UVWJTCUZFNLEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazol-3-yl)formamido]acetamide
• IUPAC传统名: 2-[(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazol-3-yl)formamido]acetamide
• 别名: N-(2-amino-2-oxoethyl)-5-{[methyl(2-phenylethyl)amino]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.163806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9046589
• LogD (pH = 7.4): -0.18092573
• Log P: 0.3435308
• 摩尔折射率: 86.7977 cm^3
• 极化性: 32.487385 Å^3
• 极化表面积: 101.46 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: -0.14
• LOG S: -2.7
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 8