N-{3-[(5-methylpyridin-2-yl)amino]propyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 823268
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-14-8-9-18(22-13-14)20-10-5-11-21-19(24)16-12-17(25-23-16)15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,20,22)(H,21,24)
• InChIKey: SJDUIUVINLPLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.750155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.370576
• LogD (pH = 7.4): 2.4428358
• Log P: 2.5898497
• 摩尔折射率: 98.4628 cm^3
• 极化性: 37.233273 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.59
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7