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

• ChemBase编号: 469996
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(noc1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1conc1c1ccccc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H18N4O2/c1-24(14-16-8-10-18(11-9-16)25-13-5-12-22-25)21(26)19-15-27-23-20(19)17-6-3-2-4-7-17/h2-13,15H,14H2,1H3
• InChIKey: OKWPQBVSSALWFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4790938
• LogD (pH = 7.4): 3.4791503
• Log P: 3.479151
• 摩尔折射率: 104.1103 cm^3
• 极化性: 40.467247 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.9
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5