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

• ChemBase编号: 345602
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: n1c(oc(c1CNC(=O)C(=O)C(CC)C)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: CCC(C(=O)C(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C25H27N3O4/c1-4-16(2)23(30)24(31)26-15-21-17(3)32-25(28-21)19-10-12-20(13-11-19)27-22(29)14-18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3,(H,26,31)(H,27,29)
• InChIKey: UYKSXLIQGFXAEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.931713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2149115
• LogD (pH = 7.4): 4.214905
• Log P: 4.214916
• 摩尔折射率: 133.147 cm^3
• 极化性: 46.98862 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.32
• LOG S: -7.0
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 8