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

• ChemBase编号: 368313
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cnccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccnc1
• InChI: InChI=1S/C15H17N3O3/c1-10-5-13(21-18-10)6-12-8-20-9-14(12)17-15(19)11-3-2-4-16-7-11/h2-5,7,12,14H,6,8-9H2,1H3,(H,17,19)/t12-,14+/m1/s1
• InChIKey: IJPIDRQZLNNUKX-OCCSQVGLSA-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]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.911661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04374043
• LogD (pH = 7.4): 0.048756994
• Log P: 0.048821535
• 摩尔折射率: 76.6637 cm^3
• 极化性: 28.82498 Å^3
• 极化表面积: 77.25 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: 0.21
• LOG S: -2.79
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4