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

• ChemBase编号: 321780
• 分子式: C27H23ClFN3O3
• 平均质量: 491.9412232
• 单一同位素质量: 491.14119751
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1c(cc(cc1)F)Cl)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H23ClFN3O3/c1-17-24(16-30-25(33)14-19-11-12-20(29)15-22(19)28)32-27(35-17)21-9-5-6-10-23(21)31-26(34)13-18-7-3-2-4-8-18/h2-12,15H,13-14,16H2,1H3,(H,30,33)(H,31,34)
• InChIKey: MWVDTIOKUPHIRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.069461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.818689
• LogD (pH = 7.4): 4.8186836
• Log P: 4.818692
• 摩尔折射率: 143.7417 cm^3
• 极化性: 50.687725 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: 3.26
• LOG S: -7.47
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8