N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 707096
• 分子式: C14H15N5O4
• 平均质量: 317.3
• 单一同位素质量: 317.11240399
• SMILES: n1c(noc1CN(C(=O)CN1C(=O)OCC1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)CN1CCOC1=O
• InChI: InChI=1S/C14H15N5O4/c1-18(12(20)9-19-6-7-22-14(19)21)8-11-16-13(17-23-11)10-4-2-3-5-15-10/h2-5H,6-9H2,1H3
• InChIKey: JPTGOIPOCDIFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 18.337343
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35098523
• LogD (pH = 7.4): 0.35098523
• Log P: 0.35098523
• 摩尔折射率: 89.052 cm^3
• 极化性: 30.227745 Å^3
• 极化表面积: 101.66 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: 7
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.8
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5