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

• ChemBase编号: 530364
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ccc(C#CC(O)(C)C)cc1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccccc1c1oc(c(n1)CNC(=O)c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C28H29N3O4/c1-18-24(17-29-25(32)21-13-11-19(12-14-21)15-16-28(2,3)34)31-27(35-18)22-9-4-5-10-23(22)30-26(33)20-7-6-8-20/h4-5,9-14,20,34H,6-8,17H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: YCERWKPHFWYYPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.587213
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.885448
• LogD (pH = 7.4): 3.8854487
• Log P: 3.8854513
• 摩尔折射率: 143.4522 cm^3
• 极化性: 51.011314 Å^3
• 极化表面积: 104.46 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: 5
• 质子供体: 3
• Log P: 1.41
• LOG S: -7.8
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 8