N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 399113
• 分子式: C17H16FN3O4
• 平均质量: 345.3250432
• 单一同位素质量: 345.11248423
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H16FN3O4/c1-2-12-7-14(25-21-12)8-19-17(22)15-9-24-16(20-15)10-23-13-5-3-4-11(18)6-13/h3-7,9H,2,8,10H2,1H3,(H,19,22)
• InChIKey: DFUHVGHEWASGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.922512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9988964
• LogD (pH = 7.4): 1.9988881
• Log P: 1.9988998
• 摩尔折射率: 86.1402 cm^3
• 极化性: 32.10967 Å^3
• 极化表面积: 90.39 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: 1
• Log P: 2.35
• LOG S: -4.5
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6