2-(3-fluorophenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 458472
• 分子式: C16H14FN3O4
• 平均质量: 331.2984632
• 单一同位素质量: 331.09683416
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C16H14FN3O4/c1-20(8-12-5-6-24-19-12)16(21)14-9-23-15(18-14)10-22-13-4-2-3-11(17)7-13/h2-7,9H,8,10H2,1H3
• InChIKey: UASDUZFDSVFJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-(3-isoxazolylmethyl)-N-methyl-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): 1.5521405
• LogD (pH = 7.4): 1.5521406
• Log P: 1.5521406
• 摩尔折射率: 81.4188 cm^3
• 极化性: 30.365015 Å^3
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6