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

• ChemBase编号: 353533
• 分子式: C27H25N3O3S
• 平均质量: 471.5707
• 单一同位素质量: 471.16166268
• SMILES: n1c(oc(c1CNC(=O)c1ccc(SC)cc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H25N3O3S/c1-18-24(17-28-26(32)20-10-14-23(34-2)15-11-20)30-27(33-18)21-8-12-22(13-9-21)29-25(31)16-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: DVDWURPUQXWCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-(methylsulfanyl)benzamide
• 别名: N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-4-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 13.390077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7199926
• LogD (pH = 7.4): 4.719997
• Log P: 4.7199974
• 摩尔折射率: 147.428 cm^3
• 极化性: 51.969986 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: 4.17
• LOG S: -8.08
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7