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

• ChemBase编号: 471371
• 分子式: C14H16ClN3O4
• 平均质量: 325.74754
• 单一同位素质量: 325.08293369
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCCOCC
• Canonical SMILES: CCOCCNC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C14H16ClN3O4/c1-2-20-4-3-17-14(19)13-6-12(22-18-13)9-21-11-5-10(15)7-16-8-11/h5-8H,2-4,9H2,1H3,(H,17,19)
• InChIKey: VDNVFIIVMPDNOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9799705
• LogD (pH = 7.4): 0.98094624
• Log P: 0.98096555
• 摩尔折射率: 80.4964 cm^3
• 极化性: 30.469236 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8