5-(2-methoxyphenoxymethyl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 362924
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)NCc1cnccc1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H17N3O4/c1-23-16-6-2-3-7-17(16)24-12-14-9-15(21-25-14)18(22)20-11-13-5-4-8-19-10-13/h2-10H,11-12H2,1H3,(H,20,22)
• InChIKey: ZVQUIIXGBHVKTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.097104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5613627
• LogD (pH = 7.4): 1.632869
• Log P: 1.6338903
• 摩尔折射率: 90.9753 cm^3
• 极化性: 34.35406 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: 1.54
• LOG S: -3.84
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6