2,5-dimethyl-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)furan-3-carboxamide

• ChemBase编号: 564811
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(oc(c1)C)C)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cc(oc1C)C)Cc1ccccc1
• InChI: InChI=1S/C26H25N3O4/c1-16-13-21(17(2)32-16)25(31)27-15-23-18(3)33-26(29-23)20-11-7-8-12-22(20)28-24(30)14-19-9-5-4-6-10-19/h4-13H,14-15H2,1-3H3,(H,27,31)(H,28,30)
• InChIKey: WZJTVBWCSGUANU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.573146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6311452
• LogD (pH = 7.4): 3.6311457
• Log P: 3.6311486
• 摩尔折射率: 137.4819 cm^3
• 极化性: 47.490875 Å^3
• 极化表面积: 97.37 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: 2
• Log P: 2.35
• LOG S: -7.22
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 7