4-{[(5-methyl-2-{3-[2-(4-methylphenoxy)acetamido]phenyl}-1,3-oxazol-4-yl)methyl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 769372
• 分子式: C26H24N4O5
• 平均质量: 472.49256
• 单一同位素质量: 472.17466989
• SMILES: n1c(oc(c1CNC(=O)c1cc[n+]([O-])cc1)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1cc[n+](cc1)[O-])C)COc1ccc(cc1)C
• InChI: InChI=1S/C26H24N4O5/c1-17-6-8-22(9-7-17)34-16-24(31)28-21-5-3-4-20(14-21)26-29-23(18(2)35-26)15-27-25(32)19-10-12-30(33)13-11-19/h3-14H,15-16H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: GBSFAAQQKLPUNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.438799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8099275
• LogD (pH = 7.4): 1.8099321
• Log P: 1.8099362
• 摩尔折射率: 142.1059 cm^3
• 极化性: 49.111683 Å^3
• 极化表面积: 120.4 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: 7
• 质子供体: 2
• Log P: 1.92
• LOG S: -7.33
• 极化表面积: 120.4 Å^2
• 可自由旋转的化学键: 8