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

• ChemBase编号: 322933
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: C(=O)(c1c(nccc1)SC)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CSc1ncccc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H19N3O3S/c1-10-6-12(22-19-10)7-11-8-21-9-14(11)18-15(20)13-4-3-5-17-16(13)23-2/h3-6,11,14H,7-9H2,1-2H3,(H,18,20)/t11-,14+/m1/s1
• InChIKey: PEJWAIBNAKADAB-RISCZKNCSA-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-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.517816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2712085
• LogD (pH = 7.4): 1.2714922
• Log P: 1.2714962
• 摩尔折射率: 89.7361 cm^3
• 极化性: 33.725456 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: 1.39
• LOG S: -2.82
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5