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

• ChemBase编号: 720902
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C18H19FN4O3/c1-12-13(9-23(3)21-12)8-22(2)18(24)16-10-26-17(20-16)11-25-15-6-4-14(19)5-7-15/h4-7,9-10H,8,11H2,1-3H3
• InChIKey: CNLIJCURPZZKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(4-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]-N-methyl-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): 1.6646479
• LogD (pH = 7.4): 1.6653446
• Log P: 1.6653535
• 摩尔折射率: 103.9939 cm^3
• 极化性: 34.630196 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.79
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6