N-[3-(4-{[2-(3,5-difluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide

• ChemBase编号: 313958
• 分子式: C24H25F2N3O3
• 平均质量: 441.4704064
• 单一同位素质量: 441.18639812
• SMILES: n1c(oc(c1CNC(=O)Cc1cc(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)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C24H25F2N3O3/c1-14(2)7-23(31)28-20-6-4-5-17(11-20)24-29-21(15(3)32-24)13-27-22(30)10-16-8-18(25)12-19(26)9-16/h4-6,8-9,11-12,14H,7,10,13H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: SNEHGJJJDLUZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(3,5-difluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide
• IUPAC传统名: N-[3-(4-{[2-(3,5-difluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide
• 别名: N-{3-[4-({[(3,5-difluorophenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.4580345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.955129
• LogD (pH = 7.4): 3.9551299
• Log P: 3.9551334
• 摩尔折射率: 128.2079 cm^3
• 极化性: 44.43802 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.64
• LOG S: -7.02
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7