N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 864488
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCCc1nc(on1)C1CCC1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H22N6O3/c1-13-22-25(15-8-3-2-4-9-15)19(27)24(13)12-17(26)20-11-10-16-21-18(28-23-16)14-6-5-7-14/h2-4,8-9,14H,5-7,10-12H2,1H3,(H,20,26)
• InChIKey: YSOOECKXJUVAIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.712808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.778392
• LogD (pH = 7.4): 2.778392
• Log P: 2.778392
• 摩尔折射率: 101.4198 cm^3
• 极化性: 38.091347 Å^3
• 极化表面积: 103.93 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: 1.25
• LOG S: -3.06
• 极化表面积: 107.84 Å^2
• 可自由旋转的化学键: 7