1-[2-(5-{[(2-methylphenyl)amino]methyl}-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 757772
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(onc1CCN1C(=O)CCC1)CNc1c(C)cccc1
• Canonical SMILES: O=C1CCCN1CCc1noc(n1)CNc1ccccc1C
• InChI: InChI=1S/C16H20N4O2/c1-12-5-2-3-6-13(12)17-11-15-18-14(19-22-15)8-10-20-9-4-7-16(20)21/h2-3,5-6,17H,4,7-11H2,1H3
• InChIKey: WAASPDHYOHRMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-{[(2-methylphenyl)amino]methyl}-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(5-{[(2-methylphenyl)amino]methyl}-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(5-{[(2-methylphenyl)amino]methyl}-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 17.805035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8292415
• LogD (pH = 7.4): 1.82955
• Log P: 1.829554
• 摩尔折射率: 85.768 cm^3
• 极化性: 31.32545 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.93
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6