5-(4-acetylphenoxymethyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 736289
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)Cc1cnn(c1)C
• InChI: InChI=1S/C20H22N4O4/c1-4-24(12-15-10-21-23(3)11-15)20(26)19-9-18(28-22-19)13-27-17-7-5-16(6-8-17)14(2)25/h5-11H,4,12-13H2,1-3H3
• InChIKey: ILHHEZWBWRPSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5751452
• LogD (pH = 7.4): 1.5752246
• Log P: 1.5752256
• 摩尔折射率: 115.6205 cm^3
• 极化性: 38.734436 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.27
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7