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

• ChemBase编号: 436626
• 分子式: C19H16ClFN2O4
• 平均质量: 390.7927432
• 单一同位素质量: 390.0782629
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C19H16ClFN2O4/c1-25-14-5-6-18(16(20)8-14)26-11-15-9-17(23-27-15)19(24)22-10-12-3-2-4-13(21)7-12/h2-9H,10-11H2,1H3,(H,22,24)
• InChIKey: SNTJRDQDNCJGAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.128811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5983093
• LogD (pH = 7.4): 3.5983021
• Log P: 3.5983093
• 摩尔折射率: 98.1534 cm^3
• 极化性: 36.895042 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: 4.09
• LOG S: -5.79
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6