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

• ChemBase编号: 337137
• 分子式: C23H23F2N3O3
• 平均质量: 427.4438264
• 单一同位素质量: 427.17074805
• SMILES: n1c(oc(c1CNC(=O)c1cc(cc(c1)F)F)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C23H23F2N3O3/c1-13(2)7-21(29)27-19-6-4-5-15(10-19)23-28-20(14(3)31-23)12-26-22(30)16-8-17(24)11-18(25)9-16/h4-6,8-11,13H,7,12H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: SOQCNZTWPNCJQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.294722
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9749634
• LogD (pH = 7.4): 3.9749675
• Log P: 3.974968
• 摩尔折射率: 124.1565 cm^3
• 极化性: 42.399414 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 4.03
• LOG S: -7.32
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6