5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-imidazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 423293
• 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)NCCc1nc[nH]c1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCc1c[nH]cn1)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-23(11-14-5-3-2-4-6-14)12-16-9-17(22-25-16)18(24)20-8-7-15-10-19-13-21-15/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,19,21)(H,20,24)
• InChIKey: QSCIVEBEWDTKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-imidazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-imidazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-imidazol-4-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.159641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0453113
• LogD (pH = 7.4): 1.0936178
• Log P: 1.3083166
• 摩尔折射率: 95.8805 cm^3
• 极化性: 35.894173 Å^3
• 极化表面积: 87.05 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: -0.01
• LOG S: -2.97
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8