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

• ChemBase编号: 540953
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C20H22N4O4/c1-14(25)16-5-4-6-17(9-16)27-13-18-10-19(22-28-18)20(26)23(2)8-7-15-11-21-24(3)12-15/h4-6,9-12H,7-8,13H2,1-3H3
• InChIKey: IIBOGUKYWFWBAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5069768
• LogD (pH = 7.4): 1.5070776
• Log P: 1.5070789
• 摩尔折射率: 115.6269 cm^3
• 极化性: 38.73676 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: 0.51
• LOG S: -3.56
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8