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

• ChemBase编号: 779939
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: c1(noc(c1)CCC)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: CCCc1cc(no1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C12H17N3O4/c1-2-3-9-8-10(14-19-9)11(16)13-4-5-15-6-7-18-12(15)17/h8H,2-7H2,1H3,(H,13,16)
• InChIKey: WWHMMXAKCIPKNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.399188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6579153
• LogD (pH = 7.4): 0.6579115
• Log P: 0.65791535
• 摩尔折射率: 67.3227 cm^3
• 极化性: 25.139898 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: -0.05
• LOG S: -2.42
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6