N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-propoxybenzamide

• ChemBase编号: 348786
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C(=O)(c1c(OCCC)cccc1)N(Cc1onc(c1)C)C
• Canonical SMILES: CCCOc1ccccc1C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C16H20N2O3/c1-4-9-20-15-8-6-5-7-14(15)16(19)18(3)11-13-10-12(2)17-21-13/h5-8,10H,4,9,11H2,1-3H3
• InChIKey: RXWAISHSTVSNRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1332827
• LogD (pH = 7.4): 2.1332872
• Log P: 2.1332872
• 摩尔折射率: 81.1892 cm^3
• 极化性: 30.394758 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: 1.87
• LOG S: -2.9
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6