3-(3-hydroxy-3-methylbutyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)benzamide

• ChemBase编号: 371507
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n12c(nc(c1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)cccc2C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C21H25N3O2/c1-15-6-4-9-19-23-18(14-24(15)19)13-22-20(25)17-8-5-7-16(12-17)10-11-21(2,3)26/h4-9,12,14,26H,10-11,13H2,1-3H3,(H,22,25)
• InChIKey: QQEKGWSYRLHLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.748558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.935537
• LogD (pH = 7.4): 2.486732
• Log P: 2.502404
• 摩尔折射率: 104.3805 cm^3
• 极化性: 39.062454 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.24
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6