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

• ChemBase编号: 513427
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC(c1cnn(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-14(16-10-20-24(3)12-16)21-19(25)18-9-17(26-22-18)13-23(2)11-15-7-5-4-6-8-15/h4-10,12,14H,11,13H2,1-3H3,(H,21,25)
• InChIKey: AJTHBTWQRVSVRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.227319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3883206
• LogD (pH = 7.4): 1.7901257
• Log P: 1.9527371
• 摩尔折射率: 112.0707 cm^3
• 极化性: 37.643997 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.71
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7