4-(methoxymethyl)-N,5-dimethyl-N-[1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 681248
• 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(C(c1ncccc1)C)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C15H19N3O3/c1-10(13-7-5-6-8-16-13)18(3)15(19)14-12(9-20-4)11(2)21-17-14/h5-8,10H,9H2,1-4H3
• InChIKey: GPTHPYHGWOOTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-N,5-dimethyl-N-[1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(methoxymethyl)-N,5-dimethyl-N-[1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 4-(methoxymethyl)-N,5-dimethyl-N-(1-pyridin-2-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2394861
• LogD (pH = 7.4): 1.2538227
• Log P: 1.2540089
• 摩尔折射率: 79.144 cm^3
• 极化性: 29.544775 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.87
• LOG S: -0.58
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5