N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,7-trimethylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 507928
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C17H20N4O2/c1-10-6-7-21-15(8-10)18-12(3)16(21)17(22)20(5)9-14-11(2)19-23-13(14)4/h6-8H,9H2,1-5H3
• InChIKey: HCYNNKGMSJDLAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,7-trimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,7-trimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N,2,7-trimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97149104
• LogD (pH = 7.4): 1.0413127
• Log P: 1.0422845
• 摩尔折射率: 90.1142 cm^3
• 极化性: 32.461006 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.96
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3