3-methyl-5-(1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase编号: 406718
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(C(=O)N2C(c3onc(c3)C)CCC2)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-15-12-20(28-24-15)19-8-5-11-26(19)22(27)17-9-10-21-23-18(14-25(21)13-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14,19H,5,8,11H2,1H3
• InChIKey: IHOKEWYDHCDXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 3-methyl-5-(1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 6-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-phenylimidazo[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): 2.509926
• LogD (pH = 7.4): 2.6935997
• Log P: 2.6965718
• 摩尔折射率: 107.3072 cm^3
• 极化性: 41.040585 Å^3
• 极化表面积: 63.64 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.42
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3