N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide

• ChemBase编号: 521781
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n12c(nc(c1)CCC(=O)NCC1ON=C(C1)CC)cccc2
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H20N4O2/c1-2-12-9-14(22-19-12)10-17-16(21)7-6-13-11-20-8-4-3-5-15(20)18-13/h3-5,8,11,14H,2,6-7,9-10H2,1H3,(H,17,21)
• InChIKey: ANNGPSRXYMQYSI-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-{imidazo[1,2-a]pyridin-2-yl}propanamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-3-imidazo[1,2-a]pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.482139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40272456
• LogD (pH = 7.4): 1.1258403
• Log P: 1.1533558
• 摩尔折射率: 83.1073 cm^3
• 极化性: 31.768911 Å^3
• 极化表面积: 67.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.12
• 极化表面积: 67.99 Å^2
• 可自由旋转的化学键: 6