5-(3,4-dimethylphenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 422889
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NCCc1cccnc1
• InChI: InChI=1S/C20H21N3O3/c1-14-5-6-17(10-15(14)2)25-13-18-11-19(23-26-18)20(24)22-9-7-16-4-3-8-21-12-16/h3-6,8,10-12H,7,9,13H2,1-2H3,(H,22,24)
• InChIKey: BXGLGXUKYUJLPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.016174
• LogD (pH = 7.4): 3.1057537
• Log P: 3.1070654
• 摩尔折射率: 99.3495 cm^3
• 极化性: 37.175823 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.42
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7