N-(3-hydroxy-3-phenylpropyl)-N,2-dimethylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 557055
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(cn2c(nc(c2)C)cc1)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C19H21N3O2/c1-14-12-22-13-16(8-9-18(22)20-14)19(24)21(2)11-10-17(23)15-6-4-3-5-7-15/h3-9,12-13,17,23H,10-11H2,1-2H3
• InChIKey: MSOSJBHSQCGMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,2-dimethylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,2-dimethylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,2-dimethylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6912891
• LogD (pH = 7.4): 1.3222922
• Log P: 1.34301
• 摩尔折射率: 94.8402 cm^3
• 极化性: 35.459595 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.75
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5