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

• ChemBase编号: 769598
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(noc1CCC(=O)NCCc1ncnn1C)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCc1ncnn1C
• InChI: InChI=1S/C16H18N6O2/c1-22-13(18-11-19-22)9-10-17-14(23)7-8-15-20-16(21-24-15)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,17,23)
• InChIKey: VPMZRIKKKYUPRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2955
• LogD (pH = 7.4): 1.2956015
• Log P: 1.2956028
• 摩尔折射率: 110.8546 cm^3
• 极化性: 33.44102 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: 0.8
• LOG S: -2.26
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7