N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 357087
• 分子式: C15H16ClFN2O2
• 平均质量: 310.7511432
• 单一同位素质量: 310.08843366
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C15H16ClFN2O2/c1-9(2)6-10-7-14(21-19-10)15(20)18-8-11-12(16)4-3-5-13(11)17/h3-5,7,9H,6,8H2,1-2H3,(H,18,20)
• InChIKey: OLUSYOSFGNUIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.75
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.68

JChem

• 摩尔折射率: 79.3544 cm^3
• 极化性: 29.513794 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
• Acid pKa: 11.14556
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3668206
• LogD (pH = 7.4): 3.366753
• Log P: 3.3668222