4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide

• ChemBase编号: 356228
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: n1c(oc(c1CNC(=O)c1ccc(C#CC(O)(C)C)cc1)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C26H27N3O5/c1-17-22(15-27-24(31)19-10-8-18(9-11-19)12-13-26(2,3)32)29-25(34-17)20-6-5-7-21(14-20)28-23(30)16-33-4/h5-11,14,32H,15-16H2,1-4H3,(H,27,31)(H,28,30)
• InChIKey: UBOYWKXHUFDJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide
• 别名: 4-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 3
• Log P: 1.18
• LOG S: -7.23
• 极化表面积: 113.69 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.684977
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4869604
• LogD (pH = 7.4): 2.4869628
• Log P: 2.486965
• 摩尔折射率: 137.9054 cm^3
• 极化性: 48.75755 Å^3
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 9