N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 742717
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(CN(C(=O)c2ccc(c3n[nH]cc3)cc2)C)c(onc1C)C
• Canonical SMILES: O=C(N(Cc1c(C)noc1C)C)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C17H18N4O2/c1-11-15(12(2)23-20-11)10-21(3)17(22)14-6-4-13(5-7-14)16-8-9-18-19-16/h4-9H,10H2,1-3H3,(H,18,19)
• InChIKey: PFSRBAXIVWLGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.75924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.028257
• LogD (pH = 7.4): 2.0284455
• Log P: 2.0284479
• 摩尔折射率: 89.1772 cm^3
• 极化性: 33.69455 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 0.89
• LOG S: -2.22
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4