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

• ChemBase编号: 643395
• 分子式: C25H23N3O3S
• 平均质量: 445.53342
• 单一同位素质量: 445.14601261
• SMILES: n1c(oc(c1CNC(=O)Cc1cscc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)Cc1cscc1
• InChI: InChI=1S/C25H23N3O3S/c1-17-22(15-26-23(29)14-19-11-12-32-16-19)28-25(31-17)20-7-9-21(10-8-20)27-24(30)13-18-5-3-2-4-6-18/h2-12,16H,13-15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: FIXZFKCEDQPGNH-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)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-[4-(5-methyl-4-{[(3-thienylacetyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.224501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8523827
• LogD (pH = 7.4): 3.852387
• Log P: 3.8523877
• 摩尔折射率: 135.8263 cm^3
• 极化性: 47.79084 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: 3.31
• LOG S: -6.92
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8