N-(2-methoxyethyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 348780
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(C(=O)N(Cc2cnccc2)CCOC)ncoc1C
• Canonical SMILES: COCCN(C(=O)c1ncoc1C)Cc1cccnc1
• InChI: InChI=1S/C14H17N3O3/c1-11-13(16-10-20-11)14(18)17(6-7-19-2)9-12-4-3-5-15-8-12/h3-5,8,10H,6-7,9H2,1-2H3
• InChIKey: MPXWGTSWNJOXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18610498
• LogD (pH = 7.4): 0.257357
• Log P: 0.25836647
• 摩尔折射率: 73.9161 cm^3
• 极化性: 27.71456 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: -0.89
• LOG S: -0.46
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6