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

• ChemBase编号: 328137
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H20N6O2/c29-22(19-16-28(27-25-19)15-7-10-17-8-3-1-4-9-17)23-14-13-20-24-21(26-30-20)18-11-5-2-6-12-18/h1-12,16H,13-15H2,(H,23,29)/b10-7+
• InChIKey: CHWOTAQBKSTIEU-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.717957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9050043
• LogD (pH = 7.4): 3.9049854
• Log P: 3.9050045
• 摩尔折射率: 136.5189 cm^3
• 极化性: 42.717926 Å^3

Provided by Chembridge

• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.43