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

• ChemBase编号: 490007
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCCC1OCCCC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCCC1CCCCO1
• InChI: InChI=1S/C18H21FN2O4/c19-13-4-3-6-15(10-13)24-12-17-21-16(11-25-17)18(22)20-8-7-14-5-1-2-9-23-14/h3-4,6,10-11,14H,1-2,5,7-9,12H2,(H,20,22)
• InChIKey: ANMNHTSFSUBFGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0810914
• LogD (pH = 7.4): 2.0810857
• Log P: 2.0810916
• 摩尔折射率: 88.7108 cm^3
• 极化性: 33.878784 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 2.92
• LOG S: -4.59
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7