N-[(2-chloro-6-fluorophenyl)methyl]-N,2-diethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 445235
• 分子式: C16H18ClFN2O2
• 平均质量: 324.7777232
• 单一同位素质量: 324.10408373
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)CC)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N(Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C16H18ClFN2O2/c1-4-14-19-10(3)15(22-14)16(21)20(5-2)9-11-12(17)7-6-8-13(11)18/h6-8H,4-5,9H2,1-3H3
• InChIKey: RJSHCKKQHNXQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N,2-diethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N,2-diethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N,2-diethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9161284
• LogD (pH = 7.4): 2.916129
• Log P: 2.916129
• 摩尔折射率: 83.5582 cm^3
• 极化性: 31.265512 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 1.52
• LOG S: -2.87
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5