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

• ChemBase编号: 558537
• 分子式: C28H24N6O3
• 平均质量: 492.52856
• 单一同位素质量: 492.19098866
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1[nH]c(nn1)c1ccccc1)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(Cc1nnc([nH]1)c1ccccc1)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C28H24N6O3/c1-18-23(17-29-25(35)16-24-32-26(34-33-24)19-10-4-2-5-11-19)31-28(37-18)21-14-8-9-15-22(21)30-27(36)20-12-6-3-7-13-20/h2-15H,16-17H2,1H3,(H,29,35)(H,30,36)(H,32,33,34)
• InChIKey: WNHOYWLKQHVVKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.353061
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.414481
• LogD (pH = 7.4): 3.3751829
• Log P: 3.4151738
• 摩尔折射率: 162.4189 cm^3
• 极化性: 53.485493 Å^3
• 极化表面积: 125.8 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: 6
• 质子供体: 3
• Log P: 1.27
• LOG S: -7.22
• 极化表面积: 125.8 Å^2
• 可自由旋转的化学键: 8