N-ethyl-2-(2-fluorophenoxymethyl)-N-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 465588
• 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(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccccc1F)CC1CCOCC1
• InChI: InChI=1S/C19H23FN2O4/c1-2-22(11-14-7-9-24-10-8-14)19(23)16-12-26-18(21-16)13-25-17-6-4-3-5-15(17)20/h3-6,12,14H,2,7-11,13H2,1H3
• InChIKey: AQJCIMQYLWCQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-fluorophenoxymethyl)-N-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-(2-fluorophenoxymethyl)-N-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-2-[(2-fluorophenoxy)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)-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): 2.160245
• LogD (pH = 7.4): 2.160245
• Log P: 2.160245
• 摩尔折射率: 93.9285 cm^3
• 极化性: 35.705757 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: 0.6
• LOG S: -2.35
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7