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

• ChemBase编号: 353054
• 分子式: C26H24N4O4
• 平均质量: 456.49316
• 单一同位素质量: 456.17975527
• SMILES: c1(nc(c(o1)C)CNC(=O)C(Oc1ccccc1)C)c1c(NC(=O)c2cnccc2)cccc1
• Canonical SMILES: CC(C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cccnc1)Oc1ccccc1
• InChI: InChI=1S/C26H24N4O4/c1-17-23(16-28-24(31)18(2)33-20-10-4-3-5-11-20)30-26(34-17)21-12-6-7-13-22(21)29-25(32)19-9-8-14-27-15-19/h3-15,18H,16H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: RQSQKAWBXUSFEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.984338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1214917
• LogD (pH = 7.4): 3.1253753
• Log P: 3.1254358
• 摩尔折射率: 138.2463 cm^3
• 极化性: 48.906925 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -5.24
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 8