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

• ChemBase编号: 673913
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H19FN4O3/c1-22(7-6-13-9-20-23(2)10-13)18(24)16-11-26-17(21-16)12-25-15-5-3-4-14(19)8-15/h3-5,8-11H,6-7,12H2,1-2H3
• InChIKey: OFOSLQQUSDXOQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8225427
• LogD (pH = 7.4): 1.8226433
• Log P: 1.8226446
• 摩尔折射率: 104.1574 cm^3
• 极化性: 34.707962 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.31
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7