N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 652741
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1c(onc1C)C)C(C)C
• Canonical SMILES: O=C(C1CN(C(=O)C1)C(C)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C16H25N3O3/c1-10(2)19-9-13(8-15(19)20)16(21)17-7-5-6-14-11(3)18-22-12(14)4/h10,13H,5-9H2,1-4H3,(H,17,21)
• InChIKey: YLRVEFRSQLGYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.275403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36596075
• LogD (pH = 7.4): 0.36601436
• Log P: 0.36601505
• 摩尔折射率: 84.2786 cm^3
• 极化性: 31.824362 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: 0.46
• LOG S: -1.83
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6