2-(2-fluorophenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 640159
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C18H16FN3O3/c1-12-5-4-6-13(21-12)9-20-18(23)15-10-25-17(22-15)11-24-16-8-3-2-7-14(16)19/h2-8,10H,9,11H2,1H3,(H,20,23)
• InChIKey: TVJOZPOOZRLHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.078534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7912735
• LogD (pH = 7.4): 1.8764046
• Log P: 1.8776169
• 摩尔折射率: 87.5147 cm^3
• 极化性: 33.291782 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.85
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6