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

• ChemBase编号: 368593
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ccc(N2C(=O)CCC2)cc1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C27H28N4O4/c1-17-23(16-28-25(33)19-11-13-20(14-12-19)31-15-5-10-24(31)32)30-27(35-17)21-8-2-3-9-22(21)29-26(34)18-6-4-7-18/h2-3,8-9,11-14,18H,4-7,10,15-16H2,1H3,(H,28,33)(H,29,34)
• InChIKey: FAMSKGAUELXPRO-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-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-[(2-{2-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.620162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8105814
• LogD (pH = 7.4): 2.8105822
• Log P: 2.8105848
• 摩尔折射率: 142.8216 cm^3
• 极化性: 50.1343 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -6.71
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7