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

• ChemBase编号: 314271
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCc1ncccc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H17N3O4/c1-23-14-6-4-7-15(9-14)24-12-16-10-17(21-25-16)18(22)20-11-13-5-2-3-8-19-13/h2-10H,11-12H2,1H3,(H,20,22)
• InChIKey: ATVBNSBYCITAQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.040244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6973934
• LogD (pH = 7.4): 1.7151221
• Log P: 1.7153622
• 摩尔折射率: 90.4531 cm^3
• 极化性: 34.353405 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: 1.89
• LOG S: -4.16
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6