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

• ChemBase编号: 703914
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CSc2ncccn2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSc1ncccn1
• InChI: InChI=1S/C15H18N4O3S/c1-10-5-12(22-19-10)6-11-7-21-8-13(11)18-14(20)9-23-15-16-3-2-4-17-15/h2-5,11,13H,6-9H2,1H3,(H,18,20)/t11-,13+/m1/s1
• InChIKey: KYXZEZFPRWGXEV-YPMHNXCESA-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-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(pyrimidin-2-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.071938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15898351
• LogD (pH = 7.4): 0.15905157
• Log P: 0.15905327
• 摩尔折射率: 87.1658 cm^3
• 极化性: 33.093334 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.02
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6