5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 589606
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCn1nncc1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCn1nncc1)Cc1ccccc1
• InChI: InChI=1S/C17H20N6O2/c1-22(12-14-5-3-2-4-6-14)13-15-11-16(20-25-15)17(24)18-7-9-23-10-8-19-21-23/h2-6,8,10-11H,7,9,12-13H2,1H3,(H,18,24)
• InChIKey: NYJSVTFPTTYSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(1,2,3-triazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.197091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33198133
• LogD (pH = 7.4): 1.0698684
• Log P: 1.232534
• 摩尔折射率: 105.4853 cm^3
• 极化性: 35.032207 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.04
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8