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

• ChemBase编号: 352956
• 分子式: C23H22N6O3
• 平均质量: 430.45918
• 单一同位素质量: 430.17533859
• SMILES: n1c(oc(c1CNC(=O)Cn1ncnc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)Cn1cncn1
• InChI: InChI=1S/C23H22N6O3/c1-16-20(12-25-22(31)13-29-15-24-14-26-29)28-23(32-16)18-7-9-19(10-8-18)27-21(30)11-17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,25,31)(H,27,30)
• InChIKey: JBZUFEURHIXPSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.677972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6533116
• LogD (pH = 7.4): 1.6535164
• Log P: 1.6535212
• 摩尔折射率: 141.575 cm^3
• 极化性: 45.082462 Å^3
• 极化表面积: 114.94 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: 7
• 质子供体: 2
• Log P: 1.45
• LOG S: -5.38
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 8