3,5-dimethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 425359
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12n(c(cn1)CNC(=O)C1(ON=C(C1)C)C)cccc2C
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C15H18N4O2/c1-10-5-4-6-19-12(8-16-13(10)19)9-17-14(20)15(3)7-11(2)18-21-15/h4-6,8H,7,9H2,1-3H3,(H,17,20)
• InChIKey: MICLLQGDNCDGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4H-1,2-oxazole-5-carboxamide
• 别名: 3,5-dimethyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.11838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14744106
• LogD (pH = 7.4): 0.8715475
• Log P: 0.91570026
• 摩尔折射率: 79.3109 cm^3
• 极化性: 29.854637 Å^3
• 极化表面积: 67.99 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: 1
• Log P: 1.57
• LOG S: -2.63
• 极化表面积: 67.99 Å^2
• 可自由旋转的化学键: 3