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

• ChemBase编号: 494518
• 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)NCCc1ncccc1C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C21H24N4O2/c1-16-7-6-11-22-19(16)10-12-23-21(26)20-13-18(27-24-20)15-25(2)14-17-8-4-3-5-9-17/h3-9,11,13H,10,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: YPXPWAQPXGEVCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.026831
• LogD (pH = 7.4): 2.5579147
• Log P: 2.7225356
• 摩尔折射率: 105.81 cm^3
• 极化性: 39.934612 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: 1.33
• LOG S: -1.69
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8