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

• ChemBase编号: 442328
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1F)CCC1CCOCC1
• InChI: InChI=1S/C19H23FN2O4/c1-22(9-6-14-7-10-24-11-8-14)19(23)16-12-26-18(21-16)13-25-17-5-3-2-4-15(17)20/h2-5,12,14H,6-11,13H2,1H3
• InChIKey: SWDOXGGSRHIAEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.170052
• LogD (pH = 7.4): 2.170052
• Log P: 2.170052
• 摩尔折射率: 93.8579 cm^3
• 极化性: 35.705776 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 1.23
• LOG S: -2.52
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7