N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 432594
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: n1c(onc1CNC(=O)c1noc(c1)CCC)C1OCCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C14H18N4O4/c1-2-4-9-7-10(17-21-9)13(19)15-8-12-16-14(22-18-12)11-5-3-6-20-11/h7,11H,2-6,8H2,1H3,(H,15,19)
• InChIKey: UUZFQOVOSDQXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: 5-propyl-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.027687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4516314
• LogD (pH = 7.4): 1.4516222
• Log P: 1.4516315
• 摩尔折射率: 78.2976 cm^3
• 极化性: 28.654058 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.42
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6