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

• ChemBase编号: 576880
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(noc1CNC1CC(=O)N(C1)C1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c25-19-12-16(14-24(19)17-10-6-1-2-7-11-17)21-13-18-22-20(23-26-18)15-8-4-3-5-9-15/h3-5,8-9,16-17,21H,1-2,6-7,10-14H2
• InChIKey: PRQIJNBDZUGHIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2598116
• LogD (pH = 7.4): 3.193231
• Log P: 3.2375333
• 摩尔折射率: 110.3762 cm^3
• 极化性: 39.08833 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.25
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5