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

• ChemBase编号: 757028
• 分子式: C17H17ClN4O5
• 平均质量: 392.79368
• 单一同位素质量: 392.08874734
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C17H17ClN4O5/c1-10-15(21-27-19-10)8-22(2)17(23)14-7-12(26-20-14)9-25-16-5-4-11(24-3)6-13(16)18/h4-7H,8-9H2,1-3H3
• InChIKey: DBYDNGGZDJTUHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4809709
• LogD (pH = 7.4): 1.4809709
• Log P: 1.4809709
• 摩尔折射率: 97.2736 cm^3
• 极化性: 36.05215 Å^3
• 极化表面积: 103.72 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: 8
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.21
• 极化表面积: 103.72 Å^2
• 可自由旋转的化学键: 6