N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 424901
• 分子式: C14H15FN4O2
• 平均质量: 290.2929032
• 单一同位素质量: 290.11790396
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C14H15FN4O2/c1-2-9-7-10(21-18-9)8-16-14(20)12-13(15)19-6-4-3-5-11(19)17-12/h3-6,10H,2,7-8H2,1H3,(H,16,20)
• InChIKey: CEIIVRCIVQYOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.556181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2702118
• LogD (pH = 7.4): 1.2719725
• Log P: 1.2720222
• 摩尔折射率: 74.6776 cm^3
• 极化性: 27.63629 Å^3
• 极化表面积: 67.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.68
• 极化表面积: 67.99 Å^2
• 可自由旋转的化学键: 4