N-[1-(3-methylpyridin-2-yl)ethyl]-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 640821
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(C(NC(=O)CCN2OCCC2)C)ncccc1C
• Canonical SMILES: O=C(NC(c1ncccc1C)C)CCN1CCCO1
• InChI: InChI=1S/C14H21N3O2/c1-11-5-3-7-15-14(11)12(2)16-13(18)6-9-17-8-4-10-19-17/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,16,18)
• InChIKey: MAECKHOTKLAMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)ethyl]-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)ethyl]-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: 3-isoxazolidin-2-yl-N-[1-(3-methylpyridin-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.786469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44572845
• LogD (pH = 7.4): 0.49321407
• Log P: 0.493857
• 摩尔折射率: 72.8082 cm^3
• 极化性: 28.625212 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -0.72
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5