N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 322727
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c(noc1CCNC(=O)c1cc(n2cnnc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c26-19(15-7-4-8-16(11-15)25-12-21-22-13-25)20-10-9-17-23-18(24-27-17)14-5-2-1-3-6-14/h1-8,11-13H,9-10H2,(H,20,26)
• InChIKey: PDTHIRAXABXMJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.224537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.834937
• LogD (pH = 7.4): 1.8350711
• Log P: 1.8350728
• 摩尔折射率: 122.8639 cm^3
• 极化性: 38.031464 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6