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

• ChemBase编号: 855866
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n12c(nc(c1)CCC(=O)N(Cc1noc(c1)c1ccccc1)C)cccc2
• Canonical SMILES: CN(C(=O)CCc1nc2n(c1)cccc2)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-24(14-18-13-19(27-23-18)16-7-3-2-4-8-16)21(26)11-10-17-15-25-12-6-5-9-20(25)22-17/h2-9,12-13,15H,10-11,14H2,1H3
• InChIKey: RHOANAGXENMWSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3545313
• LogD (pH = 7.4): 2.066537
• Log P: 2.0939088
• 摩尔折射率: 103.5829 cm^3
• 极化性: 40.23306 Å^3
• 极化表面积: 63.64 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: 0
• Log P: 1.97
• LOG S: -3.51
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 6