2-(3-methoxyphenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 440192
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C17H18N4O4/c1-21(9-12-6-7-18-20-12)17(22)15-10-25-16(19-15)11-24-14-5-3-4-13(8-14)23-2/h3-8,10H,9,11H2,1-2H3,(H,18,20)
• InChIKey: AEDSGJJTCIKVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-methoxyphenoxy)methyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: -0.69
• LOG S: -2.41
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 89.911 cm^3
• 极化性: 33.93114 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.185395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1913477
• LogD (pH = 7.4): 1.1914052
• Log P: 1.191406