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

• ChemBase编号: 638409
• 分子式: C18H21FN2O5
• 平均质量: 364.3681432
• 单一同位素质量: 364.14345
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O5/c19-13-1-3-14(4-2-13)25-10-16-21-15(9-26-16)17(23)20-11-18(12-22)5-7-24-8-6-18/h1-4,9,22H,5-8,10-12H2,(H,20,23)
• InChIKey: CEZNQDXIRIUSJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.208992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67699057
• LogD (pH = 7.4): 0.67698467
• Log P: 0.6769907
• 摩尔折射率: 90.456 cm^3
• 极化性: 34.555637 Å^3
• 极化表面积: 93.82 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: 6
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.99
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7