N-[2-hydroxy-3-(piperazin-1-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 336478
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c1(noc(c1)CCC)C(=O)NCC(CN1CCNCC1)O
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC(CN1CCNCC1)O
• InChI: InChI=1S/C14H24N4O3/c1-2-3-12-8-13(17-21-12)14(20)16-9-11(19)10-18-6-4-15-5-7-18/h8,11,15,19H,2-7,9-10H2,1H3,(H,16,20)
• InChIKey: AWDUWLDAUYANHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-hydroxy-3-(1-piperazinyl)propyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.378985
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.332205
• LogD (pH = 7.4): -2.008871
• Log P: -0.18300849
• 摩尔折射率: 80.1148 cm^3
• 极化性: 30.485466 Å^3
• 极化表面积: 90.63 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: 6
• 质子供体: 3
• Log P: 0.37
• LOG S: -1.68
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 7