N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 582329
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n12c(ncc1CNC(=O)COc1ccc(C(=O)CC)cc1)cccc2
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCc1cnc2n1cccc2
• InChI: InChI=1S/C19H19N3O3/c1-2-17(23)14-6-8-16(9-7-14)25-13-19(24)21-12-15-11-20-18-5-3-4-10-22(15)18/h3-11H,2,12-13H2,1H3,(H,21,24)
• InChIKey: SJVCXMBGQBPMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(4-propanoylphenoxy)acetamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.942779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7591155
• LogD (pH = 7.4): 1.3735065
• Log P: 1.3992525
• 摩尔折射率: 94.7229 cm^3
• 极化性: 35.86588 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.4
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7