N-methyl-2-(5-methyl-1H-pyrazol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 696966
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1(CC(=O)N(Cc2cc(no2)c2ccccc2)C)nccc1C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)Cn1nccc1C
• InChI: InChI=1S/C17H18N4O2/c1-13-8-9-18-21(13)12-17(22)20(2)11-15-10-16(19-23-15)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
• InChIKey: TVFQYGQJIWOANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-1H-pyrazol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(5-methylpyrazol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-(5-methyl-1H-pyrazol-1-yl)-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7608323
• LogD (pH = 7.4): 1.7611513
• Log P: 1.7611554
• 摩尔折射率: 98.5076 cm^3
• 极化性: 33.995934 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: 1.14
• LOG S: -2.44
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5