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

• ChemBase编号: 795625
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1ncc[nH]1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1ncc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C17H19N5O2/c1-22(11-13-5-3-2-4-6-13)12-14-9-15(21-24-14)17(23)20-10-16-18-7-8-19-16/h2-9H,10-12H2,1H3,(H,18,19)(H,20,23)
• InChIKey: GLNAIGKKLVMSOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.015863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1346543
• LogD (pH = 7.4): 0.875355
• Log P: 1.0629984
• 摩尔折射率: 91.0303 cm^3
• 极化性: 34.056152 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.64
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7