N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 448311
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(cn2c(ncc2)cc1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C17H18N4O3/c1-11-6-14(24-20-11)7-13-9-23-10-15(13)19-17(22)12-2-3-16-18-4-5-21(16)8-12/h2-6,8,13,15H,7,9-10H2,1H3,(H,19,22)/t13-,15+/m1/s1
• InChIKey: KCEIVFMWNOMJIX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.340637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5786356
• LogD (pH = 7.4): 0.027970754
• Log P: 0.05279757
• 摩尔折射率: 88.699 cm^3
• 极化性: 32.68684 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 0.25
• LOG S: -3.1
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4