5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(2-methoxyethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 719963
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C17H21ClN2O4/c1-11-7-13(8-12(2)16(11)18)23-10-14-9-15(19-24-14)17(21)20(3)5-6-22-4/h7-9H,5-6,10H2,1-4H3
• InChIKey: AOJYGAREEKQFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(2-methoxyethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(2-methoxyethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methoxyethyl)-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0923488
• LogD (pH = 7.4): 3.0923488
• Log P: 3.0923488
• 摩尔折射率: 92.8838 cm^3
• 极化性: 34.79271 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: 2.97
• LOG S: -3.86
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6