5-propyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 434731
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(noc(c1)CCC)C(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C17H19N5O2/c1-3-4-15-9-16(21-24-15)17(23)20-12(2)13-5-7-14(8-6-13)22-11-18-10-19-22/h5-12H,3-4H2,1-2H3,(H,20,23)
• InChIKey: MDVHGKBFXSSJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-propyl-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-propyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.540559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5048594
• LogD (pH = 7.4): 2.5049534
• Log P: 2.5049572
• 摩尔折射率: 91.945 cm^3
• 极化性: 34.07934 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.1
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6