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

• ChemBase编号: 790347
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C19H21N3O2/c1-14-8-9-18-20-16(13-22(18)12-14)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: JRKYHMFKZJDMAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1019864
• LogD (pH = 7.4): 2.110798
• Log P: 2.1109114
• 摩尔折射率: 94.9179 cm^3
• 极化性: 35.463528 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: 1.77
• LOG S: -3.07
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5