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

• ChemBase编号: 439065
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1nocc1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1nocc1
• InChI: InChI=1S/C17H17N3O5/c1-11-3-4-14(15(7-11)22-2)23-10-16-19-13(9-24-16)17(21)18-8-12-5-6-25-20-12/h3-7,9H,8,10H2,1-2H3,(H,18,21)
• InChIKey: AYAACQNVDUXMRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.962318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5415125
• LogD (pH = 7.4): 1.5415022
• Log P: 1.5415127
• 摩尔折射率: 87.8101 cm^3
• 极化性: 33.07459 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: 1.51
• LOG S: -3.64
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 6