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

• ChemBase编号: 608613
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C17H17FN4O3/c1-10-6-12(25-21-10)7-11-8-24-9-13(11)19-17(23)15-16(18)22-5-3-2-4-14(22)20-15/h2-6,11,13H,7-9H2,1H3,(H,19,23)/t11-,13+/m1/s1
• InChIKey: NXCHUWFHKZGFBT-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.676379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47003493
• LogD (pH = 7.4): 0.47009262
• Log P: 0.470114
• 摩尔折射率: 88.4979 cm^3
• 极化性: 32.44606 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: 0.49
• LOG S: -2.13
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4