5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2-methoxyethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 631761
• 分子式: C13H14ClN3O4
• 平均质量: 311.72096
• 单一同位素质量: 311.06728362
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C13H14ClN3O4/c1-19-3-2-16-13(18)12-5-11(21-17-12)8-20-10-4-9(14)6-15-7-10/h4-7H,2-3,8H2,1H3,(H,16,18)
• InChIKey: PGLMKGOYTBGDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2-methoxyethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2-methoxyethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2-methoxyethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.15309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62316257
• LogD (pH = 7.4): 0.6241383
• Log P: 0.6241576
• 摩尔折射率: 75.7478 cm^3
• 极化性: 28.649607 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.06
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7