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

• ChemBase编号: 706793
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCNC(=O)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCNC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O3/c1-13(22)18-8-9-19-17(23)16-10-15(24-20-16)12-21(2)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: DKFLNXUZOBADST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.199734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1588221
• LogD (pH = 7.4): 0.24302433
• Log P: 0.4056917
• 摩尔折射率: 91.5295 cm^3
• 极化性: 34.39402 Å^3
• 极化表面积: 87.47 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: -0.61
• LOG S: -2.4
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8