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

• ChemBase编号: 566105
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(ncnn1C)C(NC(=O)c1noc(c1)CCC)CC(C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1ncnn1C)CC(C)C
• InChI: InChI=1S/C15H23N5O2/c1-5-6-11-8-13(19-22-11)15(21)18-12(7-10(2)3)14-16-9-17-20(14)4/h8-10,12H,5-7H2,1-4H3,(H,18,21)
• InChIKey: XWFBVCCLLPQBKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.379337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3264236
• LogD (pH = 7.4): 2.3264601
• Log P: 2.3264647
• 摩尔折射率: 95.5624 cm^3
• 极化性: 31.142958 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.55
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7