5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(3-fluorophenyl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 490813
• 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)NCCc1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C20H18ClFN2O4/c1-26-15-5-6-19(17(21)10-15)27-12-16-11-18(24-28-16)20(25)23-8-7-13-3-2-4-14(22)9-13/h2-6,9-11H,7-8,12H2,1H3,(H,23,25)
• InChIKey: JPCFWPPWZQFPLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.17654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8869705
• LogD (pH = 7.4): 3.886964
• Log P: 3.8869705
• 摩尔折射率: 102.9084 cm^3
• 极化性: 38.722294 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.29
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7