2-(4-methoxyphenoxymethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 407456
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C17H18N4O5/c1-11-18-15(20-26-11)8-21(2)17(22)14-9-25-16(19-14)10-24-13-6-4-12(23-3)5-7-13/h4-7,9H,8,10H2,1-3H3
• InChIKey: ZXURRXDSPKUEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.334022
• LogD (pH = 7.4): 1.334022
• Log P: 1.334022
• 摩尔折射率: 91.3133 cm^3
• 极化性: 34.074917 Å^3
• 极化表面积: 103.72 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: 8
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.52
• 极化表面积: 103.72 Å^2
• 可自由旋转的化学键: 7