N-methyl-2-phenyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 693231
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(cn2c(nc(c2)c2ccccc2)cc1)C(=O)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C22H22N4O2/c1-15(2)20-11-18(24-28-20)13-25(3)22(27)17-9-10-21-23-19(14-26(21)12-17)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3
• InChIKey: BKYKFIHDUPYPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-phenyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.160481
• LogD (pH = 7.4): 3.3451717
• Log P: 3.3481646
• 摩尔折射率: 109.2501 cm^3
• 极化性: 41.77368 Å^3
• 极化表面积: 63.64 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: 2.41
• LOG S: -3.99
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 5