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

• ChemBase编号: 457478
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(noc1CCCC(=O)NCCc1n(cnn1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCCC(=O)NCCc1nncn1C
• InChI: InChI=1S/C18H22N6O3/c1-24-12-20-22-15(24)9-10-19-16(25)7-4-8-17-21-18(23-27-17)13-5-3-6-14(11-13)26-2/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,19,25)
• InChIKey: TWSQBPKRRMNECH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.970847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8709984
• LogD (pH = 7.4): 0.8711668
• Log P: 0.87116903
• 摩尔折射率: 111.909 cm^3
• 极化性: 37.824284 Å^3
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.49
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 9