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

• ChemBase编号: 317627
• 分子式: C24H21N3O4
• 平均质量: 415.44124
• 单一同位素质量: 415.15320617
• SMILES: n1c(oc(c1CNC(=O)c1cocc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cocc1
• InChI: InChI=1S/C24H21N3O4/c1-16-21(14-25-23(29)19-11-12-30-15-19)27-24(31-16)18-7-9-20(10-8-18)26-22(28)13-17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,25,29)(H,26,28)
• InChIKey: PJMHSTOCNWFTKX-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)furan-3-carboxamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)furan-3-carboxamide
• 别名: N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.266867
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2320209
• LogD (pH = 7.4): 3.2320251
• Log P: 3.2320259
• 摩尔折射率: 127.1825 cm^3
• 极化性: 43.957623 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: 2.72
• LOG S: -6.36
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 7