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

• ChemBase编号: 388494
• 分子式: C16H18ClFN2O2
• 平均质量: 324.7777232
• 单一同位素质量: 324.10408373
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C16H18ClFN2O2/c1-3-6-11-9-15(19-22-11)16(21)20(4-2)10-12-13(17)7-5-8-14(12)18/h5,7-9H,3-4,6,10H2,1-2H3
• InChIKey: WVLIDHPGGFYNCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.016314
• LogD (pH = 7.4): 4.016314
• Log P: 4.016314
• 摩尔折射率: 84.6569 cm^3
• 极化性: 31.341166 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.56
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6