2-(4-fluorophenoxymethyl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 421400
• 分子式: C18H16FN3O4
• 平均质量: 357.3357432
• 单一同位素质量: 357.11248423
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCC(c1cnccc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCC(c1cccnc1)O
• InChI: InChI=1S/C18H16FN3O4/c19-13-3-5-14(6-4-13)25-11-17-22-15(10-26-17)18(24)21-9-16(23)12-2-1-7-20-8-12/h1-8,10,16,23H,9,11H2,(H,21,24)
• InChIKey: FOCVLNDERQAAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9780228
• LogD (pH = 7.4): 1.0336634
• Log P: 1.0344399
• 摩尔折射率: 89.4079 cm^3
• 极化性: 34.03146 Å^3
• 极化表面积: 97.48 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: 2
• Log P: -0.14
• LOG S: -1.7
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7