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

• ChemBase编号: 533869
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: c1(C(=O)N(C(C)C)CC)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1OC)Cl)C(C)C
• InChI: InChI=1S/C17H21ClN2O4/c1-5-20(11(2)3)17(21)14-9-13(24-19-14)10-23-15-7-6-12(18)8-16(15)22-4/h6-9,11H,5,10H2,1-4H3
• InChIKey: YUJGDKIGUFWBSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0850012
• LogD (pH = 7.4): 3.0850012
• Log P: 3.0850012
• 摩尔折射率: 92.1371 cm^3
• 极化性: 34.929638 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