N-benzyl-3-[(2,2-dimethylmorpholin-4-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 446944
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(OCC1)(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCOC(C1)(C)C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-23(2)17-26(13-14-29-23)16-19-21(24-20-11-7-8-12-27(19)20)22(28)25(3)15-18-9-5-4-6-10-18/h4-12H,13-17H2,1-3H3
• InChIKey: CXGNOPLPCBMJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(2,2-dimethylmorpholin-4-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-[(2,2-dimethylmorpholin-4-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-[(2,2-dimethylmorpholin-4-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6316922
• LogD (pH = 7.4): 2.4736066
• Log P: 2.5079145
• 摩尔折射率: 115.6005 cm^3
• 极化性: 43.779625 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.56
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5