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

• ChemBase编号: 314086
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C22H27N3O2/c1-16-19(25-14-6-5-7-20(25)23-16)15-24(4)21(26)18-10-8-17(9-11-18)12-13-22(2,3)27/h5-11,14,27H,12-13,15H2,1-4H3
• InChIKey: WQFKCCFNWXJACW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8262963
• LogD (pH = 7.4): 2.4744391
• Log P: 2.496418
• 摩尔折射率: 109.1187 cm^3
• 极化性: 40.90586 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 2.16
• LOG S: -3.71
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6