2-[1-(2-fluorophenyl)-5-{2-oxo-1-oxaspiro[4.4]nonan-4-yl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 697557
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(F)cccc1)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CC(=O)OC21CCCC2)c1ccccc1F
• InChI: InChI=1S/C18H19FN4O3/c19-12-5-1-2-6-13(12)23-17(21-15(22-23)10-14(20)24)11-9-16(25)26-18(11)7-3-4-8-18/h1-2,5-6,11H,3-4,7-10H2,(H2,20,24)
• InChIKey: YJBUICJVVOCEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-fluorophenyl)-5-{2-oxo-1-oxaspiro[4.4]nonan-4-yl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-fluorophenyl)-5-{2-oxo-1-oxaspiro[4.4]nonan-4-yl}-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2-fluorophenyl)-5-(2-oxo-1-oxaspiro[4.4]non-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.145046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9892256
• LogD (pH = 7.4): 1.9892329
• Log P: 1.989233
• 摩尔折射率: 91.0947 cm^3
• 极化性: 35.19558 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.62
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 4