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

• ChemBase编号: 668640
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(Cc1nonc1C)C)C
• InChI: InChI=1S/C18H20N4O4/c1-11-5-6-12(2)17(7-11)24-10-14-8-15(20-25-14)18(23)22(4)9-16-13(3)19-26-21-16/h5-8H,9-10H2,1-4H3
• InChIKey: UWOPQQRUBPRIFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0614402
• LogD (pH = 7.4): 2.0614402
• Log P: 2.0614402
• 摩尔折射率: 96.088 cm^3
• 极化性: 35.03796 Å^3
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.27
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6