3-fluoro-5-methyl-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: 788522
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(c(n2c(n1)cccc2C)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)c(C)ccc2
• InChI: InChI=1S/C18H19FN4O3/c1-10-6-13(26-22-10)7-12-8-25-9-14(12)20-18(24)16-17(19)23-11(2)4-3-5-15(23)21-16/h3-6,12,14H,7-9H2,1-2H3,(H,20,24)/t12-,14+/m1/s1
• InChIKey: URJOQNIDKBFFPU-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.680247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.669588
• LogD (pH = 7.4): 0.669654
• Log P: 0.6696753
• 摩尔折射率: 93.6476 cm^3
• 极化性: 34.19681 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: 0.95
• LOG S: -2.62
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4