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

• ChemBase编号: 422467
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C18H20N4O4/c1-12-3-4-16(17(7-12)24-2)25-11-14-8-15(22-26-14)18(23)19-6-5-13-9-20-21-10-13/h3-4,7-10H,5-6,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: PNTRTXKWNNYEKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-[2-(1H-pyrazol-4-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.17323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9576883
• LogD (pH = 7.4): 1.957821
• Log P: 1.9578294
• 摩尔折射率: 96.6158 cm^3
• 极化性: 35.69392 Å^3
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.38
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 8