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

• ChemBase编号: 315420
• 分子式: C26H24N4O4
• 平均质量: 456.49316
• 单一同位素质量: 456.17975527
• SMILES: n1c(oc(c1CNC(=O)c1ccncc1)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccncc1)COc1ccc(cc1)C
• InChI: InChI=1S/C26H24N4O4/c1-17-6-8-22(9-7-17)33-16-24(31)29-21-5-3-4-20(14-21)26-30-23(18(2)34-26)15-28-25(32)19-10-12-27-13-11-19/h3-14H,15-16H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: BBSBGRKYGPNMNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.43718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0670083
• LogD (pH = 7.4): 3.0700502
• Log P: 3.0700932
• 摩尔折射率: 138.7936 cm^3
• 极化性: 48.633804 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: 3.27
• LOG S: -6.84
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 8