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

• ChemBase编号: 490096
• 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)NCc1cc(OC)ccc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C20H19ClN2O5/c1-25-14-5-3-4-13(8-14)11-22-20(24)18-10-16(28-23-18)12-27-19-7-6-15(26-2)9-17(19)21/h3-10H,11-12H2,1-2H3,(H,22,24)
• InChIKey: ZHRBLAKCOPLOBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.140411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.297936
• LogD (pH = 7.4): 3.297929
• Log P: 3.2979362
• 摩尔折射率: 104.4002 cm^3
• 极化性: 39.69597 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: -5.29
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6