1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 416701
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C18H20N6O2/c25-16(9-5-10-23-13-19-12-20-23)24-11-4-8-15(24)18-21-17(22-26-18)14-6-2-1-3-7-14/h1-3,6-7,12-13,15H,4-5,8-11H2
• InChIKey: JJSSIEGUSSFLSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3-phenyl-5-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8461024
• LogD (pH = 7.4): 1.8463483
• Log P: 1.8463514
• 摩尔折射率: 118.5432 cm^3
• 极化性: 36.46969 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 1.24
• LOG S: -2.83
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6