5-(2-chloro-4-fluorophenoxymethyl)-N,N-dipropyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 336810
• 分子式: C17H20ClFN2O3
• 平均质量: 354.8037032
• 单一同位素质量: 354.11464841
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc(cc1Cl)F)CCC
• InChI: InChI=1S/C17H20ClFN2O3/c1-3-7-21(8-4-2)17(22)15-10-13(24-20-15)11-23-16-6-5-12(19)9-14(16)18/h5-6,9-10H,3-4,7-8,11H2,1-2H3
• InChIKey: MLGIJMJCBITADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N,N-dipropyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N,N-dipropyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N,N-dipropylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.013844
• LogD (pH = 7.4): 4.0138445
• Log P: 4.0138445
• 摩尔折射率: 90.5195 cm^3
• 极化性: 33.982838 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.68
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8