5-(2-chloro-4-methoxyphenoxymethyl)-N-[(3-fluoro-4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 488849
• 分子式: C20H18ClFN2O4
• 平均质量: 404.8193232
• 单一同位素质量: 404.09391297
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1cc(c(cc1)C)F
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C20H18ClFN2O4/c1-12-3-4-13(7-17(12)22)10-23-20(25)18-9-15(28-24-18)11-27-19-6-5-14(26-2)8-16(19)21/h3-9H,10-11H2,1-2H3,(H,23,25)
• InChIKey: OYYOBQNTTJCGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(3-fluoro-4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(3-fluoro-4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(3-fluoro-4-methylbenzyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.147758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1117306
• LogD (pH = 7.4): 4.111724
• Log P: 4.1117306
• 摩尔折射率: 103.1946 cm^3
• 极化性: 38.64889 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.27
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6