N-[2-(5-methyl-4-{[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]-3-phenoxypropanamide

• ChemBase编号: 317104
• 分子式: C25H26N4O6
• 平均质量: 478.49714
• 单一同位素质量: 478.18523457
• SMILES: c1(nc(c(o1)C)CNC(=O)CN1C(=O)OCC1)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)CN1CCOC1=O)CCOc1ccccc1
• InChI: InChI=1S/C25H26N4O6/c1-17-21(15-26-23(31)16-29-12-14-34-25(29)32)28-24(35-17)19-9-5-6-10-20(19)27-22(30)11-13-33-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3,(H,26,31)(H,27,30)
• InChIKey: QCMFLNMVDIAPNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5409565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7233381
• LogD (pH = 7.4): 1.7233384
• Log P: 1.7233413
• 摩尔折射率: 137.293 cm^3
• 极化性: 48.82323 Å^3
• 极化表面积: 123.0 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: 7
• 质子供体: 2
• Log P: 1.09
• LOG S: -4.93
• 极化表面积: 123.0 Å^2
• 可自由旋转的化学键: 10