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

• ChemBase编号: 669713
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C24H24N4O3/c1-17-5-6-18(2)23(13-17)30-16-21-14-22(26-31-21)24(29)27(3)15-19-7-9-20(10-8-19)28-12-4-11-25-28/h4-14H,15-16H2,1-3H3
• InChIKey: KDUWOAWYWYWUHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3455143
• LogD (pH = 7.4): 4.3455706
• Log P: 4.3455715
• 摩尔折射率: 120.0098 cm^3
• 极化性: 45.14027 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 4.03
• LOG S: -6.35
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7