N-cyclobutyl-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 321204
• 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)NC1CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NC1CCC1
• InChI: InChI=1S/C17H20N2O3/c1-11-5-3-6-12(2)16(11)21-10-14-9-15(19-22-14)17(20)18-13-7-4-8-13/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: CHIIIKKXGDNFFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.221737
• LogD (pH = 7.4): 3.2217321
• Log P: 3.221737
• 摩尔折射率: 83.951 cm^3
• 极化性: 31.44771 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.94
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5