N-[(4-hydroxy-3-methoxyphenyl)methyl]-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 598919
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CNC(=O)c2c(C)nc3n2cc(C)cc3)ccc1O
• InChI: InChI=1S/C18H19N3O3/c1-11-4-7-16-20-12(2)17(21(16)10-11)18(23)19-9-13-5-6-14(22)15(8-13)24-3/h4-8,10,22H,9H2,1-3H3,(H,19,23)
• InChIKey: IRRAHRQPWDMLSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-(4-hydroxy-3-methoxybenzyl)-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.928688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5376353
• LogD (pH = 7.4): 1.658795
• Log P: 1.661895
• 摩尔折射率: 92.4784 cm^3
• 极化性: 34.2205 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 2.58
• LOG S: -3.77
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4