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

• ChemBase编号: 776407
• 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)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C22H27N3O2/c1-16-19(25-13-6-5-10-20(25)23-16)15-24(4)21(26)18-9-7-8-17(14-18)11-12-22(2,3)27/h5-10,13-14,27H,11-12,15H2,1-4H3
• InChIKey: JBMOMZQCQIMWDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)benzamide
• 别名: 3-(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: 15.385123
• 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: 40.905895 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