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

• ChemBase编号: 553754
• 分子式: C16H15N3O5
• 平均质量: 329.3074
• 单一同位素质量: 329.1011706
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1nocc1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1nocc1
• InChI: InChI=1S/C16H15N3O5/c1-21-12-3-2-4-13(7-12)22-10-15-18-14(9-23-15)16(20)17-8-11-5-6-24-19-11/h2-7,9H,8,10H2,1H3,(H,17,20)
• InChIKey: VIKMCJDETIGRDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.962322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0280911
• LogD (pH = 7.4): 1.0280808
• Log P: 1.0280913
• 摩尔折射率: 82.7689 cm^3
• 极化性: 31.32144 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: 1.36
• LOG S: -3.01
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 6