3-(dimethyl-1,2-oxazol-4-yl)-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylpropanamide

• ChemBase编号: 319159
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c(onc1C)C)CCC(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)noc1C)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C20H28N2O3/c1-14-8-6-9-15(2)20(14)24-13-7-12-22(5)19(23)11-10-18-16(3)21-25-17(18)4/h6,8-9H,7,10-13H2,1-5H3
• InChIKey: RQLYMZQXXOGCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylpropanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylpropanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1222472
• LogD (pH = 7.4): 3.1223006
• Log P: 3.1223013
• 摩尔折射率: 100.2654 cm^3
• 极化性: 37.737217 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.64
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8