N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 465953
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c1(nc(c(o1)C)CNC(=O)C1CN(C(=O)C1)CC(C)C)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1)C
• InChI: InChI=1S/C27H30N4O4/c1-17(2)15-31-16-20(13-24(31)32)25(33)28-14-23-18(3)35-27(30-23)21-11-7-8-12-22(21)29-26(34)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H,28,33)(H,29,34)
• InChIKey: GDTRRBQWGCKEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-({2-[2-(benzoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-isobutyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.114983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7478049
• LogD (pH = 7.4): 2.7478073
• Log P: 2.7478082
• 摩尔折射率: 144.2882 cm^3
• 极化性: 51.064297 Å^3
• 极化表面积: 104.54 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: 2
• Log P: 2.68
• LOG S: -4.8
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7