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

• ChemBase编号: 758700
• 分子式: C27H22F3N3O3
• 平均质量: 493.4770896
• 单一同位素质量: 493.16132624
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(C(F)(F)F)ccc1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1cccc(c1)C(F)(F)F)C)Cc1ccccc1
• InChI: InChI=1S/C27H22F3N3O3/c1-17-23(16-31-25(35)19-10-7-11-20(15-19)27(28,29)30)33-26(36-17)21-12-5-6-13-22(21)32-24(34)14-18-8-3-2-4-9-18/h2-13,15H,14,16H2,1H3,(H,31,35)(H,32,34)
• InChIKey: FXPZUUFJVUTEBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.572563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9696255
• LogD (pH = 7.4): 4.969626
• Log P: 4.969629
• 摩尔折射率: 140.6428 cm^3
• 极化性: 48.084087 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: 3.75
• LOG S: -8.38
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7