2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(2,4-dimethylphenyl)propyl]acetamide

• ChemBase编号: 719593
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(onc1C)C)CC(=O)NC(c1c(cc(cc1)C)C)CC
• Canonical SMILES: CCC(c1ccc(cc1C)C)NC(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N2O2/c1-6-17(15-8-7-11(2)9-12(15)3)19-18(21)10-16-13(4)20-22-14(16)5/h7-9,17H,6,10H2,1-5H3,(H,19,21)
• InChIKey: JLTLXDFBJHTRRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4135704
• LogD (pH = 7.4): 3.4136171
• Log P: 3.4136178
• 摩尔折射率: 88.9055 cm^3
• 极化性: 33.367226 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.172218

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.9
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5