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

• ChemBase编号: 417299
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: c1(nc(c(o1)C)CNC(=O)CCCCc1ccccc1)c1c(NC(=O)c2cnccc2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)c1cccnc1)CCCCc1ccccc1
• InChI: InChI=1S/C28H28N4O3/c1-20-25(19-30-26(33)16-8-5-12-21-10-3-2-4-11-21)32-28(35-20)23-14-6-7-15-24(23)31-27(34)22-13-9-17-29-18-22/h2-4,6-7,9-11,13-15,17-18H,5,8,12,16,19H2,1H3,(H,30,33)(H,31,34)
• InChIKey: UUTHMQOWGCIJES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.101568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.20387
• LogD (pH = 7.4): 4.2077556
• Log P: 4.2078137
• 摩尔折射率: 146.3152 cm^3
• 极化性: 51.836426 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -6.5
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 10