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

• ChemBase编号: 424334
• 分子式: C16H15N3O5
• 平均质量: 329.3074
• 单一同位素质量: 329.1011706
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)NCc1nocc1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)NCc1ccon1
• InChI: InChI=1S/C16H15N3O5/c1-21-14-4-2-3-5-15(14)22-10-12-8-13(19-24-12)16(20)17-9-11-6-7-23-18-11/h2-8H,9-10H2,1H3,(H,17,20)
• InChIKey: GSKWOCSISGOYFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.928667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2975798
• LogD (pH = 7.4): 1.2975687
• Log P: 1.29758
• 摩尔折射率: 84.052 cm^3
• 极化性: 31.326963 Å^3
• 极化表面积: 99.62 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: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.96
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 7