5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 657858
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(Cc1cnn(c1)C)C)C
• InChI: InChI=1S/C19H22N4O3/c1-13-5-6-14(2)18(7-13)25-12-16-8-17(21-26-16)19(24)22(3)10-15-9-20-23(4)11-15/h5-9,11H,10,12H2,1-4H3
• InChIKey: QGQKXGGTZBFDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6875324
• LogD (pH = 7.4): 2.6876118
• Log P: 2.687613
• 摩尔折射率: 110.5515 cm^3
• 极化性: 36.664013 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.22
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6