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

• ChemBase编号: 333603
• 分子式: C25H23N3O4
• 平均质量: 429.46782
• 单一同位素质量: 429.16885623
• SMILES: n1c(oc(c1CNC(=O)c1c(occ1)C)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ccoc1C
• InChI: InChI=1S/C25H23N3O4/c1-16-21(12-13-31-16)24(30)26-15-22-17(2)32-25(28-22)19-8-10-20(11-9-19)27-23(29)14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: BHOYXYMNUOOXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)furan-3-carboxamide
• 别名: 2-methyl-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: 13.356575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4315822
• LogD (pH = 7.4): 3.4315867
• Log P: 3.4315872
• 摩尔折射率: 132.3322 cm^3
• 极化性: 45.722466 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: 2.88
• LOG S: -6.9
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 7