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

• ChemBase编号: 431487
• 分子式: C20H19ClN2O5
• 平均质量: 402.82826
• 单一同位素质量: 402.0982494
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C20H19ClN2O5/c1-25-14-7-8-19(16(21)9-14)27-12-15-10-17(23-28-15)20(24)22-11-13-5-3-4-6-18(13)26-2/h3-10H,11-12H2,1-2H3,(H,22,24)
• InChIKey: ARCLQGFAGMPQEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.105413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.297936
• LogD (pH = 7.4): 3.2979286
• Log P: 3.2979362
• 摩尔折射率: 104.4002 cm^3
• 极化性: 39.69617 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.41
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6