N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 781287
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cc1cnc[nH]c1=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H18N4O4/c1-9-2-12(23-19-9)3-11-6-22-7-13(11)18-14(20)4-10-5-16-8-17-15(10)21/h2,5,8,11,13H,3-4,6-7H2,1H3,(H,18,20)(H,16,17,21)/t11-,13+/m1/s1
• InChIKey: OKTVJVAVJKKJSS-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-(6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.37801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4023191
• LogD (pH = 7.4): -1.4062644
• Log P: -1.40224
• 摩尔折射率: 80.9891 cm^3
• 极化性: 30.594467 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: -1.87
• LOG S: -1.23
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 5