N-benzyl-N-methyl-3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 529075
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: c1(nc2n(c1CNCCOc1nonc1C)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCCOc1nonc1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H24N6O3/c1-16-21(26-31-25-16)30-13-11-23-14-18-20(24-19-10-6-7-12-28(18)19)22(29)27(2)15-17-8-4-3-5-9-17/h3-10,12,23H,11,13-15H2,1-2H3
• InChIKey: UKJSRHGDBLYPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81686413
• LogD (pH = 7.4): 0.91591156
• Log P: 1.6049378
• 摩尔折射率: 118.0021 cm^3
• 极化性: 43.625965 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.91
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 9