N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 780453
• 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)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H21FN4O3/c1-19(2,3)16-8-13(23-24-16)9-21-18(25)15-10-27-17(22-15)11-26-14-6-4-5-12(20)7-14/h4-8,10H,9,11H2,1-3H3,(H,21,25)(H,23,24)
• InChIKey: YSLGDDGJAXDWPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.042349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7330432
• LogD (pH = 7.4): 2.7331502
• Log P: 2.7331605
• 摩尔折射率: 97.3109 cm^3
• 极化性: 36.534725 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.24
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7