1-(methoxymethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 450549
• 分子式: C12H20N2O4
• 平均质量: 256.2982
• 单一同位素质量: 256.14230713
• SMILES: C1(=O)N(CCNC(=O)C2(COC)CCC2)CCO1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C12H20N2O4/c1-17-9-12(3-2-4-12)10(15)13-5-6-14-7-8-18-11(14)16/h2-9H2,1H3,(H,13,15)
• InChIKey: GQEJXSBQESKFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.443911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.029427225
• LogD (pH = 7.4): 0.029427322
• Log P: 0.029427327
• 摩尔折射率: 64.3346 cm^3
• 极化性: 25.272545 Å^3
• 极化表面积: 67.87 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: 0.45
• LOG S: -1.46
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6