5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-imidazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 484906
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCn1cncc1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCn1cncc1)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-22(12-15-5-3-2-4-6-15)13-16-11-17(21-25-16)18(24)20-8-10-23-9-7-19-14-23/h2-7,9,11,14H,8,10,12-13H2,1H3,(H,20,24)
• InChIKey: TVSZVIUNKPQSHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.197851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8054754
• LogD (pH = 7.4): 1.0607039
• Log P: 1.2907559
• 摩尔折射率: 96.0764 cm^3
• 极化性: 35.89468 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 0.23
• LOG S: -3.18
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8