N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 784729
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C19H21FN4O3/c1-12-7-14(3)24(23-12)9-13(2)21-19(25)17-10-27-18(22-17)11-26-16-6-4-5-15(20)8-16/h4-8,10,13H,9,11H2,1-3H3,(H,21,25)
• InChIKey: APPSZCFBURLOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.319597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1320996
• LogD (pH = 7.4): 2.1350195
• Log P: 2.1350615
• 摩尔折射率: 108.1421 cm^3
• 极化性: 36.462025 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.04
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7