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

• ChemBase编号: 417197
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(ncnn1C)C(NC(=O)c1noc(c1)c1ccccc1)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)NC(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H19N5O2/c1-11(2)15(16-18-10-19-22(16)3)20-17(23)13-9-14(24-21-13)12-7-5-4-6-8-12/h4-11,15H,1-3H3,(H,20,23)
• InChIKey: BRPOPPRSVADWFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3603833
• LogD (pH = 7.4): 2.3604214
• Log P: 2.3604238
• 摩尔折射率: 101.6234 cm^3
• 极化性: 34.756733 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.57
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5