N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 313818
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n12c(c(nc1cccc2)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cc1c(C)nc2n1cccc2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H22N4O3/c1-12-7-15(26-22-12)8-14-10-25-11-16(14)21-19(24)9-17-13(2)20-18-5-3-4-6-23(17)18/h3-7,14,16H,8-11H2,1-2H3,(H,21,24)/t14-,16+/m1/s1
• InChIKey: MVZMQMAQJKOYDF-ZBFHGGJFSA-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]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.822759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6362418
• LogD (pH = 7.4): 0.058535762
• Log P: 0.08433425
• 摩尔折射率: 97.2194 cm^3
• 极化性: 36.48449 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.38
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5