N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 478832
• 分子式: C27H25N3O3S
• 平均质量: 471.5707
• 单一同位素质量: 471.16166268
• SMILES: c1(nc(c(o1)C)CNC(=O)CSc1ccccc1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C27H25N3O3S/c1-19-24(17-28-26(32)18-34-21-12-6-3-7-13-21)30-27(33-19)22-14-8-9-15-23(22)29-25(31)16-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3,(H,28,32)(H,29,31)
• InChIKey: DOBALLRSMDZYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• 别名: N-{2-[5-methyl-4-({[(phenylthio)acetyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.528802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2290606
• LogD (pH = 7.4): 4.229061
• Log P: 4.229064
• 摩尔折射率: 146.404 cm^3
• 极化性: 52.197067 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -6.74
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 9