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

• ChemBase编号: 326716
• 分子式: C21H21ClN2O4
• 平均质量: 400.85544
• 单一同位素质量: 400.11898484
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1OC)Cl)Cc1ccccc1
• InChI: InChI=1S/C21H21ClN2O4/c1-3-24(13-15-7-5-4-6-8-15)21(25)18-12-17(28-23-18)14-27-19-10-9-16(22)11-20(19)26-2/h4-12H,3,13-14H2,1-2H3
• InChIKey: QYWMYGWOHCFQLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0360913
• LogD (pH = 7.4): 4.0360913
• Log P: 4.0360913
• 摩尔折射率: 107.5823 cm^3
• 极化性: 40.795094 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 4.03
• LOG S: -4.73
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6