5-(2,5-dimethylphenoxymethyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 511006
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1cc(C)ccc1C)Cc1cccc(n1)C
• InChI: InChI=1S/C22H25N3O3/c1-14-8-9-15(2)21(10-14)27-13-19-12-20(25-28-19)22(26)24-17(4)11-18-7-5-6-16(3)23-18/h5-10,12,17H,11,13H2,1-4H3,(H,24,26)
• InChIKey: RXZJBVGHPSOOQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.30051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.498487
• LogD (pH = 7.4): 3.6818905
• Log P: 3.6848342
• 摩尔折射率: 107.782 cm^3
• 极化性: 40.779423 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: 3.74
• LOG S: -6.42
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7