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

• ChemBase编号: 348813
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1nc(oc1)COc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C18H19FN4O3/c1-11(15-8-20-23(3)12(15)2)21-18(24)16-9-26-17(22-16)10-25-14-6-4-5-13(19)7-14/h4-9,11H,10H2,1-3H3,(H,21,24)
• InChIKey: IAOHAADAMKPOHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.236004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9262152
• LogD (pH = 7.4): 1.9264351
• Log P: 1.9264437
• 摩尔折射率: 104.0742 cm^3
• 极化性: 34.631523 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 2.21
• LOG S: -5.19
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6