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

• ChemBase编号: 569490
• 分子式: C25H22N4O4
• 平均质量: 442.46658
• 单一同位素质量: 442.1641052
• SMILES: n1c(oc(c1CNC(=O)c1cc[n+]([O-])cc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1cc[n+](cc1)[O-])C
• InChI: InChI=1S/C25H22N4O4/c1-17-22(16-26-24(31)19-11-13-29(32)14-12-19)28-25(33-17)20-7-9-21(10-8-20)27-23(30)15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,26,31)(H,27,30)
• InChIKey: RVAYIVNZPLJZCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3095045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6139418
• LogD (pH = 7.4): 1.6139504
• Log P: 1.613951
• 摩尔折射率: 135.8245 cm^3
• 极化性: 46.65403 Å^3
• 极化表面积: 111.17 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: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -7.14
• 极化表面积: 111.17 Å^2
• 可自由旋转的化学键: 7