N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 405254
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(noc(c1)C(C)C)C(=O)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H24N2O3/c1-12(2)17-11-15(19-23-17)18(21)20(5)8-9-22-16-7-6-13(3)10-14(16)4/h6-7,10-12H,8-9H2,1-5H3
• InChIKey: HVRXHHHABGCHKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.779583
• LogD (pH = 7.4): 3.779583
• Log P: 3.779583
• 摩尔折射率: 90.7797 cm^3
• 极化性: 33.93291 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.55
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6