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

• ChemBase编号: 434835
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)CNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-5-6-16(7-13(12)2)25-11-17-8-18(22-26-17)19(24)20-9-15-10-23(4)21-14(15)3/h5-8,10H,9,11H2,1-4H3,(H,20,24)
• InChIKey: WUBOTQVIXDTFTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.058787
• 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: 36.584927 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: 2.58
• LOG S: -5.65
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6