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

• ChemBase编号: 663315
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)ncoc1C
• Canonical SMILES: CN(C(=O)c1ncoc1C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H16N4O2/c1-12-15(17-11-22-12)16(21)19(2)10-13-5-3-6-14(9-13)20-8-4-7-18-20/h3-9,11H,10H2,1-2H3
• InChIKey: FUMQBMSEYMGPOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6087757
• LogD (pH = 7.4): 1.6088321
• Log P: 1.608833
• 摩尔折射率: 83.3912 cm^3
• 极化性: 31.269444 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.76
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4