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

• ChemBase编号: 701298
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(c2nc(C3CN(C(=O)C3)C3CC3)on2)nc2n(c1)cccc2
• Canonical SMILES: O=C1CC(CN1C1CC1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C16H15N5O2/c22-14-7-10(8-21(14)11-4-5-11)16-18-15(19-23-16)12-9-20-6-2-1-3-13(20)17-12/h1-3,6,9-11H,4-5,7-8H2
• InChIKey: BOZMQBWVGMHTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
• 别名: 1-cyclopropyl-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): 1.367882
• LogD (pH = 7.4): 1.4164475
• Log P: 1.4171048
• 摩尔折射率: 93.8403 cm^3
• 极化性: 31.364494 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: 1.41
• LOG S: -2.66
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3