1-tert-butyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 619188
• 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)C(=O)NCCCc1c(onc1C)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H27N3O3/c1-11-14(12(2)23-19-11)7-6-8-18-16(22)13-9-15(21)20(10-13)17(3,4)5/h13H,6-10H2,1-5H3,(H,18,22)
• InChIKey: IPEYZOBAJWGLGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.338631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6465374
• LogD (pH = 7.4): 0.646591
• Log P: 0.6465917
• 摩尔折射率: 88.9168 cm^3
• 极化性: 33.65752 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: 0.81
• LOG S: -2.24
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6