5-(2,6-dimethylphenoxymethyl)-N-(2-methoxyethyl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 758043
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(C(=O)N(C(C)C)CCOC)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: COCCN(C(=O)c1noc(c1)COc1c(C)cccc1C)C(C)C
• InChI: InChI=1S/C19H26N2O4/c1-13(2)21(9-10-23-5)19(22)17-11-16(25-20-17)12-24-18-14(3)7-6-8-15(18)4/h6-8,11,13H,9-10,12H2,1-5H3
• InChIKey: UZRBPSQRMVOCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-(2-methoxyethyl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-isopropyl-N-(2-methoxyethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-isopropyl-N-(2-methoxyethyl)-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.95
• LOG S: -3.56
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 97.2464 cm^3
• 极化性: 36.555447 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2616873
• LogD (pH = 7.4): 3.2616873
• Log P: 3.2616873