N-(2-{5-methyl-4-[(2-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide

• ChemBase编号: 336224
• 分子式: C26H24N4O3
• 平均质量: 440.49376
• 单一同位素质量: 440.18484065
• SMILES: c1(nc(c(o1)C)CNC(=O)C(c1ccccc1)C)c1c(NC(=O)c2cnccc2)cccc1
• Canonical SMILES: CC(c1ccccc1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C26H24N4O3/c1-17(19-9-4-3-5-10-19)24(31)28-16-23-18(2)33-26(30-23)21-12-6-7-13-22(21)29-25(32)20-11-8-14-27-15-20/h3-15,17H,16H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: POJHFCJPYNYYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-methyl-4-[(2-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{5-methyl-4-[(2-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide
• 别名: N-[2-(5-methyl-4-{[(2-phenylpropanoyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.085186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.41315
• LogD (pH = 7.4): 3.4170356
• Log P: 3.4170942
• 摩尔折射率: 137.0867 cm^3
• 极化性: 48.22582 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -5.77
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7