N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 673464
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H18N6O2/c27-20(17-14-26(25-23-17)16-9-5-2-6-10-16)21-12-11-19-22-18(24-28-19)13-15-7-3-1-4-8-15/h1-10,14H,11-13H2,(H,21,27)
• InChIKey: KUNSZJSQHMNGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.63241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.086077
• LogD (pH = 7.4): 3.086054
• Log P: 3.0860775
• 摩尔折射率: 104.9812 cm^3
• 极化性: 39.11831 Å^3
• 极化表面积: 98.73 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: 1
• Log P: 2.08
• LOG S: -3.71
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7