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

• ChemBase编号: 663134
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H17N5O4/c1-10-18-15(20-19-10)8-17-16(22)12-7-11(25-21-12)9-24-14-6-4-3-5-13(14)23-2/h3-7H,8-9H2,1-2H3,(H,17,22)(H,18,19,20)
• InChIKey: KUGBSAZJFIAJNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.044604
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1142195
• LogD (pH = 7.4): 1.1052147
• Log P: 1.114676
• 摩尔折射率: 89.9451 cm^3
• 极化性: 33.02552 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: -0.44
• LOG S: -2.63
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 7