3-(dimethyl-1,2-oxazol-4-yl)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]propanamide

• ChemBase编号: 536839
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(onc1C)C)CC(C)(C)C
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CC(C)(C)C)CCc1c(C)noc1C
• InChI: InChI=1S/C17H27N3O3/c1-11-14(12(2)23-19-11)6-7-15(21)18-13-8-16(22)20(9-13)10-17(3,4)5/h13H,6-10H2,1-5H3,(H,18,21)
• InChIKey: ZGNHJZDBLUACSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.226987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0336708
• LogD (pH = 7.4): 1.0337242
• Log P: 1.0337248
• 摩尔折射率: 88.1118 cm^3
• 极化性: 33.65747 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.51
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6