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

• ChemBase编号: 453897
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC1CCN(CC1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC1CCN(CC1)C)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-22-10-8-16(9-11-22)20-19(24)18-12-17(25-21-18)14-23(2)13-15-6-4-3-5-7-15/h3-7,12,16H,8-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: NHQUVJFIBZHCPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3365755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9663398
• LogD (pH = 7.4): 0.1937641
• Log P: 1.410635
• 摩尔折射率: 99.587 cm^3
• 极化性: 37.640095 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.83
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6