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

• ChemBase编号: 542267
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C15H16N4O3/c1-9-4-3-5-13-17-11(7-19(9)13)6-16-15(21)14-12(8-20)10(2)22-18-14/h3-5,7,20H,6,8H2,1-2H3,(H,16,21)
• InChIKey: USVIXMFQKOCCEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.126858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5448758
• LogD (pH = 7.4): 0.0063006426
• Log P: 0.021979395
• 摩尔折射率: 82.1872 cm^3
• 极化性: 29.600533 Å^3
• 极化表面积: 92.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.43
• 极化表面积: 92.66 Å^2
• 可自由旋转的化学键: 4