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

• ChemBase编号: 697128
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(c1cnccc1)CO
• Canonical SMILES: OCC(c1cccnc1)NC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-24(12-15-6-3-2-4-7-15)13-17-10-18(23-27-17)20(26)22-19(14-25)16-8-5-9-21-11-16/h2-11,19,25H,12-14H2,1H3,(H,22,26)
• InChIKey: IUBXQJFXHUGEAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.227647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37069103
• LogD (pH = 7.4): 1.0967746
• Log P: 1.2602947
• 摩尔折射率: 102.5541 cm^3
• 极化性: 38.796627 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: 0.43
• LOG S: -0.94
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8