N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 734210
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(Cc1cc(c(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1O)CN(C(=O)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C17H17N3O3/c1-19(10-12-6-7-15(23-2)14(21)9-12)17(22)13-11-20-8-4-3-5-16(20)18-13/h3-9,11,21H,10H2,1-2H3
• InChIKey: APGYEFGAYUZZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(3-hydroxy-4-methoxybenzyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.850204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7021224
• LogD (pH = 7.4): 1.7050446
• Log P: 1.7066287
• 摩尔折射率: 87.4929 cm^3
• 极化性: 32.53609 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.45
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3