2-(3-fluorophenoxymethyl)-N-(3-hydroxy-3-methylbutyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 415760
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C17H21FN2O4/c1-17(2,22)7-8-20(3)16(21)14-10-24-15(19-14)11-23-13-6-4-5-12(18)9-13/h4-6,9-10,22H,7-8,11H2,1-3H3
• InChIKey: LGJMUFVBPFZRRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4486597
• LogD (pH = 7.4): 1.4486597
• Log P: 1.4486597
• 摩尔折射率: 86.1011 cm^3
• 极化性: 32.6938 Å^3
• 极化表面积: 75.8 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: 0.02
• LOG S: -2.98
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7