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

• ChemBase编号: 524957
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2ccncc2)COC1
• Canonical SMILES: O=C(Cc1ccncc1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H19N3O3/c1-11-6-14(22-19-11)8-13-9-21-10-15(13)18-16(20)7-12-2-4-17-5-3-12/h2-6,13,15H,7-10H2,1H3,(H,18,20)/t13-,15+/m1/s1
• InChIKey: MGUQFDWOCBEXEA-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]-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyridin-4-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.594398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.084344305
• LogD (pH = 7.4): 0.027302643
• Log P: 0.028986918
• 摩尔折射率: 80.7151 cm^3
• 极化性: 30.862467 Å^3
• 极化表面积: 77.25 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: -0.75
• LOG S: -0.77
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5