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

• ChemBase编号: 547432
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1noc(c1)COc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H19N5O4/c1-10(16-19-11(2)20-21-16)18-17(23)13-8-12(26-22-13)9-25-15-7-5-4-6-14(15)24-3/h4-8,10H,9H2,1-3H3,(H,18,23)(H,19,20,21)
• InChIKey: GIGWBAAHNQGNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.026629
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.638758
• LogD (pH = 7.4): 1.6293161
• Log P: 1.6391718
• 摩尔折射率: 94.439 cm^3
• 极化性: 34.851532 Å^3
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.04
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 7