4-(4-fluorophenyl)-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-oxobutanamide

• ChemBase编号: 348840
• 分子式: C26H28FN3O4
• 平均质量: 465.5166232
• 单一同位素质量: 465.20638461
• SMILES: n1c(oc(c1CNC(=O)CCC(=O)c1ccc(cc1)F)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)CCC(=O)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C26H28FN3O4/c1-16(2)13-25(33)29-21-6-4-5-19(14-21)26-30-22(17(3)34-26)15-28-24(32)12-11-23(31)18-7-9-20(27)10-8-18/h4-10,14,16H,11-13,15H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: MMZLANSBGBSQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-[(5-methyl-2-{3-[(3-methylbutanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.107282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.557189
• LogD (pH = 7.4): 3.5571926
• Log P: 3.5571935
• 摩尔折射率: 137.98 cm^3
• 极化性: 48.48771 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.56
• LOG S: -6.67
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 9