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

• ChemBase编号: 628298
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H18N4O2/c1-20(9-8-13-11-18-21(2)12-13)17(22)16-10-15(19-23-16)14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3
• InChIKey: AJXSZRPDAVHIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-phenylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0297527
• LogD (pH = 7.4): 2.0298536
• Log P: 2.0298548
• 摩尔折射率: 99.2845 cm^3
• 极化性: 33.789467 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: -0.16
• LOG S: -2.64
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5