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

• ChemBase编号: 697701
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(Cc1ccncc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)CN(Cc1ccccc1)C)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-16(12-17-8-10-22-11-9-17)23-21(26)20-13-19(27-24-20)15-25(2)14-18-6-4-3-5-7-18/h3-11,13,16H,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: NGKPINYGFBDVIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3370075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9152182
• LogD (pH = 7.4): 2.4314888
• Log P: 2.5958657
• 摩尔折射率: 105.7654 cm^3
• 极化性: 40.010456 Å^3
• 极化表面积: 71.26 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: 1.22
• LOG S: -1.6
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8