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

• ChemBase编号: 316531
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: C(=O)(c1ncccc1O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ncccc1O
• InChI: InChI=1S/C15H17N3O4/c1-9-5-11(22-18-9)6-10-7-21-8-12(10)17-15(20)14-13(19)3-2-4-16-14/h2-5,10,12,19H,6-8H2,1H3,(H,17,20)/t10-,12+/m1/s1
• InChIKey: WSZSZJCKYZNSKK-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-2-carboxamide
• 别名: 3-hydroxy-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5373683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7771704
• LogD (pH = 7.4): 0.55030787
• Log P: 0.78110653
• 摩尔折射率: 78.2726 cm^3
• 极化性: 29.484499 Å^3
• 极化表面积: 97.48 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: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.25
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 4