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

• ChemBase编号: 507615
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C19H22N4O2/c1-12(2)17-9-14(21-25-17)16-5-4-8-23(16)19(24)15-11-22-10-13(3)6-7-18(22)20-15/h6-7,9-12,16H,4-5,8H2,1-3H3
• InChIKey: VEWJEUSKWITVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 2-{[2-(5-isopropyl-3-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): 2.823237
• LogD (pH = 7.4): 2.8320012
• Log P: 2.8321142
• 摩尔折射率: 96.4414 cm^3
• 极化性: 35.563545 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: 1.65
• LOG S: -3.08
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3