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

• ChemBase编号: 842504
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: C(=O)(c1cnc(C#N)cc1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H16N4O3/c1-10-4-14(23-20-10)5-12-8-22-9-15(12)19-16(21)11-2-3-13(6-17)18-7-11/h2-4,7,12,15H,5,8-9H2,1H3,(H,19,21)/t12-,15+/m1/s1
• InChIKey: YSZKCPQKGCLPEA-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.68782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29076225
• LogD (pH = 7.4): 0.2907678
• Log P: 0.29076806
• 摩尔折射率: 82.0133 cm^3
• 极化性: 30.686964 Å^3
• 极化表面积: 101.04 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: 1
• Log P: 0.21
• LOG S: -3.23
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 4