N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 550872
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)CNC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C19H22N4O3/c1-12-6-5-7-13(2)18(12)25-11-16-8-17(22-26-16)19(24)20-9-15-10-23(4)21-14(15)3/h5-8,10H,9,11H2,1-4H3,(H,20,24)
• InChIKey: DFKNXSDZAZLMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.058786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5945988
• LogD (pH = 7.4): 2.5952897
• Log P: 2.595307
• 摩尔折射率: 110.2463 cm^3
• 极化性: 36.587273 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.67
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6