5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 717541
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: n1c(onc1CNC(=O)c1noc(c1)COc1cnc(cc1)C)C(C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H19N5O4/c1-10(2)17-20-15(22-26-17)8-19-16(23)14-6-13(25-21-14)9-24-12-5-4-11(3)18-7-12/h4-7,10H,8-9H2,1-3H3,(H,19,23)
• InChIKey: DKZKSLJZUMGFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.821372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4091738
• LogD (pH = 7.4): 1.6159477
• Log P: 1.6194195
• 摩尔折射率: 92.8725 cm^3
• 极化性: 34.25874 Å^3
• 极化表面积: 116.17 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: 8
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 7