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

• ChemBase编号: 409838
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C18H21FN2O4/c1-2-21(10-13-6-5-9-23-13)18(22)15-11-25-17(20-15)12-24-16-8-4-3-7-14(16)19/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3
• InChIKey: FHHUMECZSVIYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-(2-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-2-[(2-fluorophenoxy)methyl]-N-(tetrahydrofuran-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.17
• LOG S: -3.19
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 88.8897 cm^3
• 极化性: 33.878963 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1570473
• LogD (pH = 7.4): 2.1570473
• Log P: 2.1570473