4-(3-hydroxy-3-methylbutyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)benzamide

• ChemBase编号: 773976
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12n(c(cn1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)cccc2C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C21H25N3O2/c1-15-5-4-12-24-18(13-22-19(15)24)14-23-20(25)17-8-6-16(7-9-17)10-11-21(2,3)26/h4-9,12-13,26H,10-11,14H2,1-3H3,(H,23,25)
• InChIKey: UCTGKZAZAGFSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.990076
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8921182
• LogD (pH = 7.4): 2.6107206
• Log P: 2.6547933
• 摩尔折射率: 104.6717 cm^3
• 极化性: 39.061913 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