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

• ChemBase编号: 511216
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(noc(c1)C)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: Cc1onc(c1)C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H20N4O2/c1-14-11-17(22-25-14)19(24)21-12-16-9-6-10-20-18(16)23(2)13-15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3,(H,21,24)
• InChIKey: ABSBKZNHNQLOSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.361408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2427607
• LogD (pH = 7.4): 2.9076114
• Log P: 2.9312944
• 摩尔折射率: 98.0632 cm^3
• 极化性: 35.869102 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.66
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6