3-(2-methylpropyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 498783
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCN1CCOC1=O)C
• InChI: InChI=1S/C13H19N3O4/c1-9(2)7-10-8-11(20-15-10)12(17)14-3-4-16-5-6-19-13(16)18/h8-9H,3-7H2,1-2H3,(H,14,17)
• InChIKey: RNXLTRQMTSKBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.44796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5889063
• LogD (pH = 7.4): 0.5888731
• Log P: 0.58890754
• 摩尔折射率: 71.6655 cm^3
• 极化性: 26.957605 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.65
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6