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

• ChemBase编号: 584252
• 分子式: C26H28N6O4
• 平均质量: 488.53832
• 单一同位素质量: 488.21720341
• SMILES: n1(nc(nc1C)C)CC(=O)NCc1nc(oc1C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)Cn1nc(nc1C)C)C)COc1ccc(cc1)C
• InChI: InChI=1S/C26H28N6O4/c1-16-8-10-22(11-9-16)35-15-25(34)29-21-7-5-6-20(12-21)26-30-23(17(2)36-26)13-27-24(33)14-32-19(4)28-18(3)31-32/h5-12H,13-15H2,1-4H3,(H,27,33)(H,29,34)
• InChIKey: WFRAPCVXNZUHDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301649
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7712207
• LogD (pH = 7.4): 2.7720165
• Log P: 2.7720318
• 摩尔折射率: 156.9215 cm^3
• 极化性: 51.06062 Å^3
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.46
• LOG S: -6.86
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 9