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

• ChemBase编号: 638380
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CSc2ccncc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSc1ccncc1
• InChI: InChI=1S/C16H19N3O3S/c1-11-6-13(22-19-11)7-12-8-21-9-15(12)18-16(20)10-23-14-2-4-17-5-3-14/h2-6,12,15H,7-10H2,1H3,(H,18,20)/t12-,15+/m1/s1
• InChIKey: HNISRIOEEZFDNX-DOMZBBRYSA-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-ylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.293597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.084143214
• LogD (pH = 7.4): 0.18461546
• Log P: 0.18610518
• 摩尔折射率: 88.3986 cm^3
• 极化性: 33.916523 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.81
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6