N-[2-(5-methyl-4-{[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]benzamide

• ChemBase编号: 572201
• 分子式: C28H24N4O4
• 平均质量: 480.51456
• 单一同位素质量: 480.17975527
• SMILES: c1(nc(c(o1)C)CNC(=O)CC1NC(=O)c2c1cccc2)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C28H24N4O4/c1-17-24(16-29-25(33)15-23-19-11-5-6-12-20(19)27(35)31-23)32-28(36-17)21-13-7-8-14-22(21)30-26(34)18-9-3-2-4-10-18/h2-14,23H,15-16H2,1H3,(H,29,33)(H,30,34)(H,31,35)
• InChIKey: BKEZUCMGNPOYMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.05784
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0543356
• LogD (pH = 7.4): 3.054338
• Log P: 3.054339
• 摩尔折射率: 146.3454 cm^3
• 极化性: 51.22625 Å^3
• 极化表面积: 113.33 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: 5
• 质子供体: 3
• Log P: 1.56
• LOG S: -6.46
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 7