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

• ChemBase编号: 454842
• 分子式: C20H18ClFN2O3
• 平均质量: 388.8199232
• 单一同位素质量: 388.09899835
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCCCc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C20H18ClFN2O3/c21-17-11-15(22)8-9-19(17)26-13-16-12-18(24-27-16)20(25)23-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,23,25)
• InChIKey: WIRSURQJTPPIPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4892106
• LogD (pH = 7.4): 4.489204
• Log P: 4.4892106
• 摩尔折射率: 101.0462 cm^3
• 极化性: 38.00325 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 4.62
• LOG S: -6.79
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 8