N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 374079
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C(=O)(Cc1onc(c1)C)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: O=C(N(CCCOc1c(C)cccc1C)C)Cc1onc(c1)C
• InChI: InChI=1S/C18H24N2O3/c1-13-7-5-8-14(2)18(13)22-10-6-9-20(4)17(21)12-16-11-15(3)19-23-16/h5,7-8,11H,6,9-10,12H2,1-4H3
• InChIKey: PIURXBNRBGKKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3981676
• LogD (pH = 7.4): 2.3981724
• Log P: 2.3981724
• 摩尔折射率: 90.3922 cm^3
• 极化性: 34.134968 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.92
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7