2-(3-methoxyphenoxymethyl)-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 856527
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1cnccc1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H17N3O4/c1-23-14-5-2-6-15(8-14)24-12-17-21-16(11-25-17)18(22)20-10-13-4-3-7-19-9-13/h2-9,11H,10,12H2,1H3,(H,20,22)
• InChIKey: MAXCVGUGDZPFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-methoxyphenoxy)methyl]-N-(3-pyridinylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.130509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.291874
• LogD (pH = 7.4): 1.3633809
• Log P: 1.3644016
• 摩尔折射率: 89.6922 cm^3
• 极化性: 34.34838 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: 1.88
• LOG S: -3.43
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6