5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 844138
• 分子式: C16H19ClN2O4
• 平均质量: 338.78606
• 单一同位素质量: 338.10333478
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C16H19ClN2O4/c1-10(2)8-18-16(20)14-7-12(23-19-14)9-22-15-5-4-11(21-3)6-13(15)17/h4-7,10H,8-9H2,1-3H3,(H,18,20)
• InChIKey: QZXQHCFXOZVNCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.177432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9754374
• LogD (pH = 7.4): 2.975431
• Log P: 2.9754374
• 摩尔折射率: 87.0686 cm^3
• 极化性: 33.124706 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: 2.44
• LOG S: -3.75
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7