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

• ChemBase编号: 864773
• 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)c1c(SC)cccc1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H25N3O3S/c1-18-23(17-28-26(32)21-13-7-9-15-24(21)34-2)30-27(33-18)20-12-6-8-14-22(20)29-25(31)16-19-10-4-3-5-11-19/h3-15H,16-17H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: QYAPYRAQQHHBCI-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-(methylsulfanyl)benzamide
• IUPAC传统名: N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-[(5-methyl-2-{2-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 12.570085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.719994
• LogD (pH = 7.4): 4.7199945
• Log P: 4.7199974
• 摩尔折射率: 147.428 cm^3
• 极化性: 51.97894 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -7.49
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7