1-cyclopentyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one

• ChemBase编号: 768120
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c2nc(C3CN(C(=O)C3)C3CCCC3)on2)nc2n(c1)cccc2
• Canonical SMILES: O=C1CC(CN1C1CCCC1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C18H19N5O2/c24-16-9-12(10-23(16)13-5-1-2-6-13)18-20-17(21-25-18)14-11-22-8-4-3-7-15(22)19-14/h3-4,7-8,11-13H,1-2,5-6,9-10H2
• InChIKey: CVQBGBUHQTVPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2083602
• LogD (pH = 7.4): 2.2569258
• Log P: 2.2575831
• 摩尔折射率: 103.0423 cm^3
• 极化性: 35.034706 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.83
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3