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

• ChemBase编号: 479514
• 分子式: C28H26FN3O4
• 平均质量: 487.5221432
• 单一同位素质量: 487.19073455
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1ccc(F)cc1)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)Cc1ccc(cc1)F)CCOc1ccccc1
• InChI: InChI=1S/C28H26FN3O4/c1-19-25(18-30-27(34)17-20-11-13-21(29)14-12-20)32-28(36-19)23-9-5-6-10-24(23)31-26(33)15-16-35-22-7-3-2-4-8-22/h2-14H,15-18H2,1H3,(H,30,34)(H,31,33)
• InChIKey: BTZBHLRDVNUULB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.547298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.134221
• LogD (pH = 7.4): 4.134221
• Log P: 4.134224
• 摩尔折射率: 144.8765 cm^3
• 极化性: 51.327267 Å^3
• 极化表面积: 93.46 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: 2.93
• LOG S: -6.99
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 10