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

• ChemBase编号: 791695
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C17H21ClN2O4/c1-11(2)9-20(3)17(21)15-8-13(24-19-15)10-23-16-6-5-12(22-4)7-14(16)18/h5-8,11H,9-10H2,1-4H3
• InChIKey: GKWWJSXMTWISND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1991136
• LogD (pH = 7.4): 3.1991136
• Log P: 3.1991136
• 摩尔折射率: 91.9653 cm^3
• 极化性: 34.953236 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 2.02
• LOG S: -3.5
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7