1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 729855
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C2N(C(=O)Cc3n4c(nc3)c(ccc4)C)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H22N4O2/c1-12-6-4-8-22-15(11-20-19(12)22)10-17(24)23-9-5-7-16(23)18-13(2)21-25-14(18)3/h4,6,8,11,16H,5,7,9-10H2,1-3H3
• InChIKey: OFJQHHHFMKTTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-8-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): 0.5623322
• LogD (pH = 7.4): 1.3053477
• Log P: 1.3566443
• 摩尔折射率: 96.7853 cm^3
• 极化性: 35.688602 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: 2.7
• LOG S: -3.97
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3