ethyl 2-[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]-1,3-oxazole-4-carboxylate

• ChemBase编号: 566189
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1c(coc1N(Cc1cc(n2nccc2)ccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H18N4O3/c1-3-23-16(22)15-12-24-17(19-15)20(2)11-13-6-4-7-14(10-13)21-9-5-8-18-21/h4-10,12H,3,11H2,1-2H3
• InChIKey: CQXYZGOFVSVGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{methyl[3-(1H-pyrazol-1-yl)benzyl]amino}-1,3-oxazole-4-carboxylate

理论计算性质

Provided by Chembridge

• LOG S: -3.41
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.14

JChem

• 摩尔折射率: 90.0455 cm^3
• 极化性: 34.08208 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2638009
• LogD (pH = 7.4): 3.2638571
• Log P: 3.063858