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

• ChemBase编号: 411463
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(c(c(on1)C)COC)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: COCc1c(C)onc1C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C15H19N3O3/c1-4-18(9-12-5-7-16-8-6-12)15(19)14-13(10-20-3)11(2)21-17-14/h5-8H,4,9-10H2,1-3H3
• InChIKey: UWIKOFNWTRZNEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8509801
• LogD (pH = 7.4): 0.9589611
• Log P: 0.96058065
• 摩尔折射率: 79.9209 cm^3
• 极化性: 29.544031 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: -0.69
• LOG S: -0.73
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6