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

• ChemBase编号: 444259
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NCc1cccnc1
• InChI: InChI=1S/C19H19N3O3/c1-13-5-3-6-14(2)18(13)24-12-16-9-17(22-25-16)19(23)21-11-15-7-4-8-20-10-15/h3-10H,11-12H2,1-2H3,(H,21,23)
• InChIKey: WRWOBMCULPYJEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.94

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.097108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7458768
• LogD (pH = 7.4): 2.817383
• Log P: 2.8184044
• 摩尔折射率: 94.5945 cm^3
• 极化性: 35.338627 Å^3
• 极化表面积: 77.25 Å^2