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

• ChemBase编号: 348194
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H19N5O4/c1-10-4-5-14(15(6-10)24-3)25-9-12-7-13(22-26-12)17(23)18-8-16-19-11(2)20-21-16/h4-7H,8-9H2,1-3H3,(H,18,23)(H,19,20,21)
• InChIKey: YEGJDGWYWGCIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)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): 1.6140265
• LogD (pH = 7.4): 1.6050216
• Log P: 1.6144829
• 摩尔折射率: 94.9863 cm^3
• 极化性: 34.77824 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: 0.02
• LOG S: -3.12
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 7