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

• ChemBase编号: 829338
• 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(c1cnccc1)CC
• Canonical SMILES: CCC(c1cccnc1)NC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-3-19(17-10-7-11-22-13-17)23-21(26)20-12-18(27-24-20)15-25(2)14-16-8-5-4-6-9-16/h4-13,19H,3,14-15H2,1-2H3,(H,23,26)
• InChIKey: DZNGYBJAPLQAQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1965789
• LogD (pH = 7.4): 2.6661618
• Log P: 2.829727
• 摩尔折射率: 105.5344 cm^3
• 极化性: 40.008305 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: 1.82
• LOG S: -2.11
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8