N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 489962
• 分子式: C15H16ClFN2O2
• 平均质量: 310.7511432
• 单一同位素质量: 310.08843366
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1c(Cl)cccc1F
• Canonical SMILES: CC(c1onc(c1)C(=O)NCCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C15H16ClFN2O2/c1-9(2)14-8-13(19-21-14)15(20)18-7-6-10-11(16)4-3-5-12(10)17/h3-5,8-9H,6-7H2,1-2H3,(H,18,20)
• InChIKey: OEKMRXXXOMFDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.399053
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6448953
• LogD (pH = 7.4): 3.6448915
• Log P: 3.6448953
• 摩尔折射率: 79.6372 cm^3
• 极化性: 29.516058 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.41
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5