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

• ChemBase编号: 400526
• 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)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O3/c1-11(7-14-8-12(2)22-23-14)20-18(24)16-9-26-17(21-16)10-25-15-5-3-13(19)4-6-15/h3-6,8-9,11H,7,10H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: WNCKEQNDPIGWPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.334368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7132121
• LogD (pH = 7.4): 1.7145162
• Log P: 1.7145373
• 摩尔折射率: 93.0429 cm^3
• 极化性: 34.708733 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: 1.11
• LOG S: -2.75
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7