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: 694700
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(nc2n(c1)cccc2)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(c1)cccc2
• InChI: InChI=1S/C17H18N4O3/c1-11-6-13(24-20-11)7-12-9-23-10-15(12)19-17(22)14-8-21-5-3-2-4-16(21)18-14/h2-6,8,12,15H,7,9-10H2,1H3,(H,19,22)/t12-,15+/m1/s1
• InChIKey: NUBSUWQUAMPDQK-DOMZBBRYSA-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-2-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-2-carboxamide
• 别名: 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: 14.738863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43407953
• LogD (pH = 7.4): 0.43859002
• Log P: 0.4386479
• 摩尔折射率: 88.327 cm^3
• 极化性: 32.693253 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: 0.61
• LOG S: -2.1
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4