5-(2,6-dimethylphenoxymethyl)-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 536951
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCC(=C)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NCC(=C)C
• InChI: InChI=1S/C17H20N2O3/c1-11(2)9-18-17(20)15-8-14(22-19-15)10-21-16-12(3)6-5-7-13(16)4/h5-8H,1,9-10H2,2-4H3,(H,18,20)
• InChIKey: AJFLDVAZCNNGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-(2-methyl-2-propen-1-yl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.184004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2862146
• LogD (pH = 7.4): 3.2862084
• Log P: 3.2862148
• 摩尔折射率: 85.5835 cm^3
• 极化性: 31.924763 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.5
• LOG S: -4.96
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6