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

• ChemBase编号: 741035
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1nccnc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cnccn1
• InChI: InChI=1S/C14H16N4O3/c1-9-4-11(21-18-9)5-10-7-20-8-13(10)17-14(19)12-6-15-2-3-16-12/h2-4,6,10,13H,5,7-8H2,1H3,(H,17,19)/t10-,13+/m1/s1
• InChIKey: XULBMOXJSDKFRT-MFKMUULPSA-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]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.598412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78300613
• LogD (pH = 7.4): -0.7830009
• Log P: -0.7830006
• 摩尔折射率: 74.1348 cm^3
• 极化性: 27.981636 Å^3
• 极化表面积: 90.14 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: -0.39
• LOG S: -2.28
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4