N-cyclobutyl-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 450442
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NC1CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NC1CCC1
• InChI: InChI=1S/C17H20N2O3/c1-11-6-7-14(8-12(11)2)21-10-15-9-16(19-22-15)17(20)18-13-4-3-5-13/h6-9,13H,3-5,10H2,1-2H3,(H,18,20)
• InChIKey: GBGJSMMAVJMUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclobutyl-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-cyclobutyl-5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.30182
• 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: 31.445354 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: 3.19
• LOG S: -4.93
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5