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

• ChemBase编号: 317095
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C17H17N3O5/c1-20(9-12-6-7-25-19-12)17(21)15-10-24-16(18-15)11-23-14-5-3-4-13(8-14)22-2/h3-8,10H,9,11H2,1-2H3
• InChIKey: CUCXOYANXYJHPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2517673
• LogD (pH = 7.4): 1.2517674
• Log P: 1.2517674
• 摩尔折射率: 87.6656 cm^3
• 极化性: 33.146244 Å^3
• 极化表面积: 90.83 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: 0
• Log P: 0.62
• LOG S: -1.48
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 6