N-(dicyclopropylmethyl)-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 548546
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC(C1CC1)C1CC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C18H19FN2O3/c19-13-2-1-3-14(8-13)23-10-16-20-15(9-24-16)18(22)21-17(11-4-5-11)12-6-7-12/h1-3,8-9,11-12,17H,4-7,10H2,(H,21,22)
• InChIKey: AFMVAMBYHDDZLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.329855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7788956
• LogD (pH = 7.4): 2.7788913
• Log P: 2.7788959
• 摩尔折射率: 84.5439 cm^3
• 极化性: 32.429165 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.75
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7