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

• ChemBase编号: 380761
• 分子式: C27H25N3O3
• 平均质量: 439.5057
• 单一同位素质量: 439.18959168
• SMILES: n1c(oc(c1CNC(=O)c1cc(ccc1)C)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C27H25N3O3/c1-18-7-6-10-22(15-18)26(32)28-17-24-19(2)33-27(30-24)21-11-13-23(14-12-21)29-25(31)16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: ZSJHCVQEAWRNHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3993845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6051965
• LogD (pH = 7.4): 4.6052012
• Log P: 4.6052017
• 摩尔折射率: 139.7103 cm^3
• 极化性: 48.851337 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: 4.05
• LOG S: -7.85
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7