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

• ChemBase编号: 826258
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N5O2/c1-14-18(15(2)23-22-14)9-10-21-20(26)19-11-17(27-24-19)13-25(3)12-16-7-5-4-6-8-16/h4-8,11H,9-10,12-13H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: FYOQWPXXEIXRKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 12.2125225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4641552
• LogD (pH = 7.4): 1.8693633
• Log P: 2.0320787
• 摩尔折射率: 106.9321 cm^3
• 极化性: 39.407387 Å^3

Provided by Chembridge

• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.05