N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 500833
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12n(c(CC(=O)N(C(c3nocc3)C)C)cn1)cccc2C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C16H18N4O2/c1-11-5-4-7-20-13(10-17-16(11)20)9-15(21)19(3)12(2)14-6-8-22-18-14/h4-8,10,12H,9H2,1-3H3
• InChIKey: PGSNDTLPPOOECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41611192
• LogD (pH = 7.4): 1.1590881
• Log P: 1.2103844
• 摩尔折射率: 83.8046 cm^3
• 极化性: 31.054914 Å^3
• 极化表面积: 63.64 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: 0
• Log P: 0.51
• LOG S: -1.81
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4