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

• ChemBase编号: 402974
• 分子式: C26H22ClN3O3
• 平均质量: 459.92418
• 单一同位素质量: 459.13496926
• SMILES: n1c(oc(c1CNC(=O)c1c(Cl)cccc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C26H22ClN3O3/c1-17-23(16-28-25(32)21-9-5-6-10-22(21)27)30-26(33-17)19-11-13-20(14-12-19)29-24(31)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,32)(H,29,31)
• InChIKey: QQJUTZJKTWEQFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.69582
• LogD (pH = 7.4): 4.695824
• Log P: 4.695825
• 摩尔折射率: 139.4739 cm^3
• 极化性: 48.965054 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: 3.63
• LOG S: -7.83
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7