3,5-dimethyl-4-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase编号: 648971
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C18H20N4O2/c1-11-6-7-16-19-14(10-21(16)9-11)18(23)22-8-4-5-15(22)17-12(2)20-24-13(17)3/h6-7,9-10,15H,4-5,8H2,1-3H3
• InChIKey: KUSAJXYWPXSWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 2-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8334076
• LogD (pH = 7.4): 1.8422146
• Log P: 1.8423281
• 摩尔折射率: 92.4844 cm^3
• 极化性: 33.64974 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.62
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 2